GENERAL INFO

Title: CationC_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280458
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31
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: -780.377955943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3165 2.1978 0.4877 7.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8523 -100.8148 -114.5740 -4.3345 2.5675 0.8946

JOB |

Energies

Energy Value Units
SCF Done: -780.377955943 Eh
Zero-point correction 0.469360 Eh
Thermal correction to Energy 0.489343 Eh
Thermal correction to Enthalpy 0.490287 Eh
Thermal correction to Gibbs Free Energy 0.422712 Eh
Sum of electronic and zero-point Energies -779.908596 Eh
Sum of electronic and thermal Energies -779.888613 Eh
Sum of electronic and thermal Enthalpies -779.887669 Eh
Sum of electronic and thermal Free Energies -779.955244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3165 2.1978 0.4877 7.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8523 -100.8148 -114.5740 -4.3345 2.5675 0.8946

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