GENERAL INFO

Title: 000066811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20
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: -506.680409685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4917 -0.0050 0.0508 0.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0880 -77.0602 -84.3391 -0.0585 0.1161 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -506.680407818 Eh
Zero-point correction 0.290414 Eh
Thermal correction to Energy 0.304770 Eh
Thermal correction to Enthalpy 0.305715 Eh
Thermal correction to Gibbs Free Energy 0.250582 Eh
Sum of electronic and zero-point Energies -506.389994 Eh
Sum of electronic and thermal Energies -506.375637 Eh
Sum of electronic and thermal Enthalpies -506.374693 Eh
Sum of electronic and thermal Free Energies -506.429826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 -0.0075 0.0520 0.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0494 -77.0595 -84.3382 -0.0701 0.1420 -0.0010

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