GENERAL INFO

Title: 000112021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.623327192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7858 -124.3179 -117.0295 -3.8597 2.2451 6.3806

JOB |

Energies

Energy Value Units
SCF Done: -776.623312265 Eh
Zero-point correction 0.400816 Eh
Thermal correction to Energy 0.420559 Eh
Thermal correction to Enthalpy 0.421503 Eh
Thermal correction to Gibbs Free Energy 0.354021 Eh
Sum of electronic and zero-point Energies -776.222496 Eh
Sum of electronic and thermal Energies -776.202754 Eh
Sum of electronic and thermal Enthalpies -776.201809 Eh
Sum of electronic and thermal Free Energies -776.269292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6640 -124.6615 -116.8073 3.7786 2.0995 -6.2820

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