GENERAL INFO

Title: /81 81_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475755
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BIN2
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: -628.412254337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3515 -0.9465 0.0000 8.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2868 -80.1278 -67.8063 6.4060 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -628.412254337 Eh
Zero-point correction 0.154963 Eh
Thermal correction to Energy 0.165183 Eh
Thermal correction to Enthalpy 0.166127 Eh
Thermal correction to Gibbs Free Energy 0.117252 Eh
Sum of electronic and zero-point Energies -628.257291 Eh
Sum of electronic and thermal Energies -628.247071 Eh
Sum of electronic and thermal Enthalpies -628.246127 Eh
Sum of electronic and thermal Free Energies -628.295002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3515 -0.9465 0.0000 8.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2868 -80.1278 -67.8063 6.4060 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -628.779107625 Eh

Energy Value Units
HF -628.7791076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2508 -0.8378 -0.0000 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0538 -81.1068 -68.7337 6.7424 0.0002 -0.0004

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