GENERAL INFO

Title: C_star
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492692
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: -781.579289367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9709 -2.0641 -4.3063 6.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5914 -102.9096 -102.4836 10.8872 14.3515 4.1944

JOB |

Energies

Energy Value Units
SCF Done: -781.579289367 Eh
Zero-point correction 0.486797 Eh
Thermal correction to Energy 0.510005 Eh
Thermal correction to Enthalpy 0.510949 Eh
Thermal correction to Gibbs Free Energy 0.433894 Eh
Sum of electronic and zero-point Energies -781.092492 Eh
Sum of electronic and thermal Energies -781.069284 Eh
Sum of electronic and thermal Enthalpies -781.068340 Eh
Sum of electronic and thermal Free Energies -781.145395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9709 -2.0641 -4.3063 6.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5914 -102.9096 -102.4836 10.8872 14.3515 4.1944

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