GENERAL INFO

Title: /94 94_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476048
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H15BIN
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: -652.859211595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7559 -1.1384 -0.0317 7.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9817 -85.0212 -82.3409 2.6014 0.0281 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -652.859211595 Eh
Zero-point correction 0.223495 Eh
Thermal correction to Energy 0.232863 Eh
Thermal correction to Enthalpy 0.233807 Eh
Thermal correction to Gibbs Free Energy 0.187472 Eh
Sum of electronic and zero-point Energies -652.635717 Eh
Sum of electronic and thermal Energies -652.626349 Eh
Sum of electronic and thermal Enthalpies -652.625404 Eh
Sum of electronic and thermal Free Energies -652.671739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7559 -1.1384 -0.0317 7.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9817 -85.0212 -82.3409 2.6014 0.0281 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -653.244331116 Eh

Energy Value Units
HF -653.2443311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7214 -1.0355 -0.0218 7.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2708 -85.3118 -82.6806 2.1694 0.0233 -0.0017

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