GENERAL INFO

Title: /93 93_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476032
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: -1590.63359200 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0336 -0.5070 4.6882 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6968 -175.2294 -187.7237 -2.2406 -1.3039 -0.7077

JOB |

Energies

Energy Value Units
SCF Done: -1590.63359200 Eh
Zero-point correction 0.388856 Eh
Thermal correction to Energy 0.414852 Eh
Thermal correction to Enthalpy 0.415796 Eh
Thermal correction to Gibbs Free Energy 0.324880 Eh
Sum of electronic and zero-point Energies -1590.244736 Eh
Sum of electronic and thermal Energies -1590.218740 Eh
Sum of electronic and thermal Enthalpies -1590.217796 Eh
Sum of electronic and thermal Free Energies -1590.308712 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0336 -0.5070 4.6882 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6968 -175.2294 -187.7237 -2.2406 -1.3039 -0.7077

JOB |

Energies

Energy Value Units
SCF Done: -1591.76984596 Eh

Energy Value Units
HF -1591.769846 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8833 -0.5204 4.5976 4.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1262 -175.8809 -188.2406 -2.2852 -1.4860 -0.6983

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