GENERAL INFO

Title: I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480007
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: -781.614789232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9344 -4.2497 1.5770 6.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2085 -101.1441 -109.2766 9.6877 -1.3697 -3.2756

JOB |

Energies

Energy Value Units
SCF Done: -781.614789232 Eh
Zero-point correction 0.494528 Eh
Thermal correction to Energy 0.513905 Eh
Thermal correction to Enthalpy 0.514849 Eh
Thermal correction to Gibbs Free Energy 0.449688 Eh
Sum of electronic and zero-point Energies -781.120261 Eh
Sum of electronic and thermal Energies -781.100884 Eh
Sum of electronic and thermal Enthalpies -781.099940 Eh
Sum of electronic and thermal Free Energies -781.165101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9344 -4.2497 1.5770 6.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2085 -101.1441 -109.2766 9.6877 -1.3697 -3.2756

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