GENERAL INFO

Title: 000159364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28
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: -777.759975746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8900 0.4410 -0.0061 1.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0440 -114.0501 -130.6955 -4.0217 1.1637 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -777.759960961 Eh
Zero-point correction 0.417338 Eh
Thermal correction to Energy 0.440071 Eh
Thermal correction to Enthalpy 0.441015 Eh
Thermal correction to Gibbs Free Energy 0.364743 Eh
Sum of electronic and zero-point Energies -777.342623 Eh
Sum of electronic and thermal Energies -777.319890 Eh
Sum of electronic and thermal Enthalpies -777.318946 Eh
Sum of electronic and thermal Free Energies -777.395218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8785 -0.4864 0.0058 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0155 -114.3019 -130.6538 4.1315 -1.4165 -0.5752

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