GENERAL INFO

Title: /89 89_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475929
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BIN
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: -615.978439511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3254 1.4532 0.0702 7.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1817 -81.1207 -78.0694 2.8453 0.0466 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -615.978439511 Eh
Zero-point correction 0.235266 Eh
Thermal correction to Energy 0.246694 Eh
Thermal correction to Enthalpy 0.247638 Eh
Thermal correction to Gibbs Free Energy 0.197979 Eh
Sum of electronic and zero-point Energies -615.743174 Eh
Sum of electronic and thermal Energies -615.731746 Eh
Sum of electronic and thermal Enthalpies -615.730801 Eh
Sum of electronic and thermal Free Energies -615.780460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3254 1.4532 0.0702 7.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1817 -81.1207 -78.0694 2.8453 0.0466 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -616.332028532 Eh

Energy Value Units
HF -616.3320285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2041 1.2943 0.0531 7.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1817 -81.6617 -78.6659 2.5612 0.0378 0.0028

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