GENERAL INFO

Title: /5 5_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475020
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H9BIN6
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1150.96709774 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0685 1.9138 6.7180 11.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8032 -151.1542 -122.6586 -15.5549 10.6901 0.8395

JOB |

Energies

Energy Value Units
SCF Done: -1150.96709774 Eh
Zero-point correction 0.210565 Eh
Thermal correction to Energy 0.230141 Eh
Thermal correction to Enthalpy 0.231086 Eh
Thermal correction to Gibbs Free Energy 0.156163 Eh
Sum of electronic and zero-point Energies -1150.756532 Eh
Sum of electronic and thermal Energies -1150.736956 Eh
Sum of electronic and thermal Enthalpies -1150.736012 Eh
Sum of electronic and thermal Free Energies -1150.810935 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0685 1.9138 6.7180 11.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8033 -151.1543 -122.6586 -15.5549 10.6901 0.8395

JOB |

Energies

Energy Value Units
SCF Done: -1151.90270515 Eh

Energy Value Units
HF -1151.9027052 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2002 1.9320 6.5289 11.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9753 -152.4358 -123.5614 -16.3307 10.8013 0.7547

JOB |

Energies

Energy Value Units
SCF Done: -1150.96709772 Eh
Zero-point correction 0.210563 Eh
Thermal correction to Energy 0.230141 Eh
Thermal correction to Enthalpy 0.231085 Eh
Thermal correction to Gibbs Free Energy 0.156145 Eh
Sum of electronic and zero-point Energies -1150.756535 Eh
Sum of electronic and thermal Energies -1150.736957 Eh
Sum of electronic and thermal Enthalpies -1150.736013 Eh
Sum of electronic and thermal Free Energies -1150.810953 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0716 1.9128 6.7180 11.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8087 -151.1504 -122.6607 -15.5540 10.6894 0.8376

JOB |

Energies

Energy Value Units
SCF Done: -1151.90270636 Eh

Energy Value Units
HF -1151.9027064 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2033 1.9311 6.5290 11.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9812 -152.4318 -123.5633 -16.3296 10.8006 0.7527

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