GENERAL INFO

Title: 000065390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34
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: -781.420752601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 0.0382 -0.1205 0.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3449 -127.1656 -127.1122 1.0123 -0.6582 -0.1887

JOB |

Energies

Energy Value Units
SCF Done: -781.420713205 Eh
Zero-point correction 0.495755 Eh
Thermal correction to Energy 0.514900 Eh
Thermal correction to Enthalpy 0.515844 Eh
Thermal correction to Gibbs Free Energy 0.452225 Eh
Sum of electronic and zero-point Energies -780.924959 Eh
Sum of electronic and thermal Energies -780.905813 Eh
Sum of electronic and thermal Enthalpies -780.904869 Eh
Sum of electronic and thermal Free Energies -780.968488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 0.0359 -0.1203 0.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3871 -127.1422 -127.0905 0.9976 -0.6624 -0.2093

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