GENERAL INFO

Title: 000081881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52668
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: -467.426702312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2849 -0.3102 0.0005 0.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3787 -71.0173 -78.1784 -0.3841 0.0017 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -467.426708415 Eh
Zero-point correction 0.263222 Eh
Thermal correction to Energy 0.276737 Eh
Thermal correction to Enthalpy 0.277681 Eh
Thermal correction to Gibbs Free Energy 0.224204 Eh
Sum of electronic and zero-point Energies -467.163486 Eh
Sum of electronic and thermal Energies -467.149971 Eh
Sum of electronic and thermal Enthalpies -467.149027 Eh
Sum of electronic and thermal Free Energies -467.202505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 0.3069 -0.0004 0.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3355 -71.0487 -78.1785 0.3614 -0.0009 -0.0005

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