GENERAL INFO

Title: 000142705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76164
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: -778.970873311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4852 -0.1402 0.0008 0.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0317 -116.9956 -128.4335 -1.7436 0.0076 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -778.970878031 Eh
Zero-point correction 0.438263 Eh
Thermal correction to Energy 0.461705 Eh
Thermal correction to Enthalpy 0.462649 Eh
Thermal correction to Gibbs Free Energy 0.387408 Eh
Sum of electronic and zero-point Energies -778.532615 Eh
Sum of electronic and thermal Energies -778.509173 Eh
Sum of electronic and thermal Enthalpies -778.508229 Eh
Sum of electronic and thermal Free Energies -778.583470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4870 0.1338 0.0004 0.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9737 -117.0404 -128.4336 -1.7603 -0.0005 0.0001

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