GENERAL INFO

Title: /93 93_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476033
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H22BIP
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: -1590.64996111 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5364 -6.3852 -2.0405 7.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9921 -189.4475 -173.3911 4.6428 -0.3315 -5.3374

JOB |

Energies

Energy Value Units
SCF Done: -1590.64996111 Eh
Zero-point correction 0.390451 Eh
Thermal correction to Energy 0.415901 Eh
Thermal correction to Enthalpy 0.416845 Eh
Thermal correction to Gibbs Free Energy 0.328874 Eh
Sum of electronic and zero-point Energies -1590.259510 Eh
Sum of electronic and thermal Energies -1590.234060 Eh
Sum of electronic and thermal Enthalpies -1590.233116 Eh
Sum of electronic and thermal Free Energies -1590.321087 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5364 -6.3852 -2.0405 7.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9921 -189.4475 -173.3911 4.6428 -0.3315 -5.3374

JOB |

Energies

Energy Value Units
SCF Done: -1591.78235884 Eh

Energy Value Units
HF -1591.7823588 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5105 -6.3018 -1.9817 7.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9085 -189.8644 -173.7800 4.9972 -0.4543 -5.2356

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