GENERAL INFO

Title: H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.620788081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -1.5526 0.9559 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5369 -105.5117 -113.5342 3.7010 0.5124 0.4888

JOB |

Energies

Energy Value Units
SCF Done: -781.620788081 Eh
Zero-point correction 0.494819 Eh
Thermal correction to Energy 0.514292 Eh
Thermal correction to Enthalpy 0.515236 Eh
Thermal correction to Gibbs Free Energy 0.450521 Eh
Sum of electronic and zero-point Energies -781.125969 Eh
Sum of electronic and thermal Energies -781.106496 Eh
Sum of electronic and thermal Enthalpies -781.105552 Eh
Sum of electronic and thermal Free Energies -781.170267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -1.5526 0.9559 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5369 -105.5117 -113.5342 3.7010 0.5124 0.4888

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