GENERAL INFO

Title: 000141567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73259
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: -777.852936701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1431 -120.5574 -122.6203 -0.0003 0.0000 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -777.852935524 Eh
Zero-point correction 0.434812 Eh
Thermal correction to Energy 0.449559 Eh
Thermal correction to Enthalpy 0.450503 Eh
Thermal correction to Gibbs Free Energy 0.394077 Eh
Sum of electronic and zero-point Energies -777.418124 Eh
Sum of electronic and thermal Energies -777.403377 Eh
Sum of electronic and thermal Enthalpies -777.402433 Eh
Sum of electronic and thermal Free Energies -777.458858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1430 -120.5574 -122.6204 -0.0003 0.0000 0.0003

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