GENERAL INFO

Title: 000138028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30
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: -779.060649461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1158 -123.4811 -123.4878 0.0043 0.0067 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -779.060657266 Eh
Zero-point correction 0.456640 Eh
Thermal correction to Energy 0.470809 Eh
Thermal correction to Enthalpy 0.471753 Eh
Thermal correction to Gibbs Free Energy 0.418277 Eh
Sum of electronic and zero-point Energies -778.604017 Eh
Sum of electronic and thermal Energies -778.589848 Eh
Sum of electronic and thermal Enthalpies -778.588904 Eh
Sum of electronic and thermal Free Energies -778.642380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1162 -123.4809 -123.4881 0.0042 0.0066 -0.0015

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