GENERAL INFO

Title: 000141327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73441
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: -778.781451680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7272 -122.5496 -122.5505 -0.3421 -0.0228 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -778.781295184 Eh
Zero-point correction 0.443897 Eh
Thermal correction to Energy 0.464303 Eh
Thermal correction to Enthalpy 0.465247 Eh
Thermal correction to Gibbs Free Energy 0.397400 Eh
Sum of electronic and zero-point Energies -778.337399 Eh
Sum of electronic and thermal Energies -778.316992 Eh
Sum of electronic and thermal Enthalpies -778.316048 Eh
Sum of electronic and thermal Free Energies -778.383895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7464 -122.5372 -122.5469 -0.0041 0.0061 -0.0226

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