GENERAL INFO

Title: /30 30_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474557
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H8BIN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -703.285954126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0471 -2.6094 0.0314 8.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3677 -77.3750 -87.7274 -3.9237 1.0001 1.4522

JOB |

Energies

Energy Value Units
SCF Done: -703.285954126 Eh
Zero-point correction 0.146510 Eh
Thermal correction to Energy 0.156483 Eh
Thermal correction to Enthalpy 0.157427 Eh
Thermal correction to Gibbs Free Energy 0.107546 Eh
Sum of electronic and zero-point Energies -703.139444 Eh
Sum of electronic and thermal Energies -703.129471 Eh
Sum of electronic and thermal Enthalpies -703.128527 Eh
Sum of electronic and thermal Free Energies -703.178408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0471 -2.6094 0.0314 8.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3677 -77.3750 -87.7274 -3.9237 1.0001 1.4522

JOB |

Energies

Energy Value Units
SCF Done: -703.729027222 Eh

Energy Value Units
HF -703.7290272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8528 -2.3839 0.0344 8.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2161 -77.7406 -88.3587 -4.3028 0.9796 1.4621

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