GENERAL INFO

Title: 000094234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38
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: -783.749760771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4786 -0.4035 0.4874 0.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4172 -132.1382 -129.3782 1.5830 -0.7032 1.1205

JOB |

Energies

Energy Value Units
SCF Done: -783.749770316 Eh
Zero-point correction 0.528207 Eh
Thermal correction to Energy 0.555145 Eh
Thermal correction to Enthalpy 0.556089 Eh
Thermal correction to Gibbs Free Energy 0.466991 Eh
Sum of electronic and zero-point Energies -783.221563 Eh
Sum of electronic and thermal Energies -783.194625 Eh
Sum of electronic and thermal Enthalpies -783.193681 Eh
Sum of electronic and thermal Free Energies -783.282779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4906 0.3929 -0.4841 0.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5568 -132.1186 -129.4057 -1.6650 0.6658 1.1646

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