GENERAL INFO

Title: A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479996
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: -781.555584919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8749 3.5253 -0.1722 6.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6134 -102.2815 -103.5941 14.3274 -6.4290 -6.4299

JOB |

Energies

Energy Value Units
SCF Done: -781.555584919 Eh
Zero-point correction 0.485046 Eh
Thermal correction to Energy 0.508345 Eh
Thermal correction to Enthalpy 0.509289 Eh
Thermal correction to Gibbs Free Energy 0.433102 Eh
Sum of electronic and zero-point Energies -781.070539 Eh
Sum of electronic and thermal Energies -781.047240 Eh
Sum of electronic and thermal Enthalpies -781.046296 Eh
Sum of electronic and thermal Free Energies -781.122483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8749 3.5253 -0.1722 6.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6133 -102.2815 -103.5941 14.3274 -6.4290 -6.4299

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