GENERAL INFO

Title: G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480004
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: -781.599540506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 -4.8678 1.6215 5.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1988 -94.4340 -113.3858 7.6365 -1.6710 -4.9846

JOB |

Energies

Energy Value Units
SCF Done: -781.599540506 Eh
Zero-point correction 0.491838 Eh
Thermal correction to Energy 0.512299 Eh
Thermal correction to Enthalpy 0.513244 Eh
Thermal correction to Gibbs Free Energy 0.445930 Eh
Sum of electronic and zero-point Energies -781.107702 Eh
Sum of electronic and thermal Energies -781.087241 Eh
Sum of electronic and thermal Enthalpies -781.086297 Eh
Sum of electronic and thermal Free Energies -781.153611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 -4.8678 1.6215 5.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1988 -94.4340 -113.3858 7.6365 -1.6710 -4.9846

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