GENERAL INFO

Title: /5 5_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475019
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H9BIN6
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 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: -1151.00518690 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1774 5.6520 2.9945 13.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2607 -132.9129 -135.5461 -5.7318 -5.9768 2.3555

JOB |

Energies

Energy Value Units
SCF Done: -1151.00518690 Eh
Zero-point correction 0.211886 Eh
Thermal correction to Energy 0.231055 Eh
Thermal correction to Enthalpy 0.231999 Eh
Thermal correction to Gibbs Free Energy 0.156934 Eh
Sum of electronic and zero-point Energies -1150.793301 Eh
Sum of electronic and thermal Energies -1150.774132 Eh
Sum of electronic and thermal Enthalpies -1150.773188 Eh
Sum of electronic and thermal Free Energies -1150.848253 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1774 5.6520 2.9945 13.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2607 -132.9129 -135.5461 -5.7318 -5.9768 2.3555

JOB |

Energies

Energy Value Units
SCF Done: -1151.94279375 Eh

Energy Value Units
HF -1151.9427937 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4429 5.5525 3.0491 13.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9308 -133.9446 -136.2380 -6.4124 -6.3783 2.4933

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