GENERAL INFO

Title: 000253017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18
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: -505.480773928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5937 -0.3480 -0.0679 0.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1559 -75.5065 -82.1449 0.1554 -1.5183 -2.3852

JOB |

Energies

Energy Value Units
SCF Done: -505.480802218 Eh
Zero-point correction 0.273401 Eh
Thermal correction to Energy 0.285730 Eh
Thermal correction to Enthalpy 0.286674 Eh
Thermal correction to Gibbs Free Energy 0.235032 Eh
Sum of electronic and zero-point Energies -505.207401 Eh
Sum of electronic and thermal Energies -505.195073 Eh
Sum of electronic and thermal Enthalpies -505.194129 Eh
Sum of electronic and thermal Free Energies -505.245771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5725 0.3804 -0.0789 0.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3324 -75.4928 -82.1632 0.3140 1.7012 2.2092

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