GENERAL INFO

Title: 000137712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.312036417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0005 0.0020 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8884 -67.8807 -76.9868 0.0270 0.5695 -0.4675

JOB |

Energies

Energy Value Units
SCF Done: -467.312021776 Eh
Zero-point correction 0.257096 Eh
Thermal correction to Energy 0.273496 Eh
Thermal correction to Enthalpy 0.274440 Eh
Thermal correction to Gibbs Free Energy 0.212784 Eh
Sum of electronic and zero-point Energies -467.054926 Eh
Sum of electronic and thermal Energies -467.038526 Eh
Sum of electronic and thermal Enthalpies -467.037582 Eh
Sum of electronic and thermal Free Energies -467.099238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0002 -0.0017 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8538 -67.8574 -77.0463 -0.0015 0.0110 -0.0040

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