GENERAL INFO

Title: C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479999
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: -781.575129250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4269 -2.1678 2.1879 5.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6676 -105.2679 -110.2635 8.3892 -6.4662 -1.4232

JOB |

Energies

Energy Value Units
SCF Done: -781.575129250 Eh
Zero-point correction 0.486245 Eh
Thermal correction to Energy 0.509597 Eh
Thermal correction to Enthalpy 0.510541 Eh
Thermal correction to Gibbs Free Energy 0.433778 Eh
Sum of electronic and zero-point Energies -781.088884 Eh
Sum of electronic and thermal Energies -781.065532 Eh
Sum of electronic and thermal Enthalpies -781.064588 Eh
Sum of electronic and thermal Free Energies -781.141351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4269 -2.1678 2.1879 5.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6676 -105.2679 -110.2635 8.3892 -6.4662 -1.4232

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