GENERAL INFO

Title: /60 60_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475269
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H27BN2
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: -797.654388818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7193 3.1781 -2.9227 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2403 -117.6496 -127.3722 -7.7062 -1.1920 2.5900

JOB |

Energies

Energy Value Units
SCF Done: -797.654388818 Eh
Zero-point correction 0.414940 Eh
Thermal correction to Energy 0.436485 Eh
Thermal correction to Enthalpy 0.437429 Eh
Thermal correction to Gibbs Free Energy 0.363974 Eh
Sum of electronic and zero-point Energies -797.239448 Eh
Sum of electronic and thermal Energies -797.217904 Eh
Sum of electronic and thermal Enthalpies -797.216960 Eh
Sum of electronic and thermal Free Energies -797.290415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7193 3.1781 -2.9227 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2403 -117.6496 -127.3722 -7.7062 -1.1920 2.5900

JOB |

Energies

Energy Value Units
SCF Done: -798.499586658 Eh

Energy Value Units
HF -798.4995867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6168 3.0746 -2.8142 6.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0351 -118.7061 -127.9026 -7.5717 -1.2335 2.6252

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