GENERAL INFO

Title: 000247797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16
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: -466.240039727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8061 -0.0002 -0.0001 0.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7093 -67.4855 -75.7344 -0.0007 0.0002 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -466.240040309 Eh
Zero-point correction 0.244824 Eh
Thermal correction to Energy 0.256156 Eh
Thermal correction to Enthalpy 0.257101 Eh
Thermal correction to Gibbs Free Energy 0.208446 Eh
Sum of electronic and zero-point Energies -465.995217 Eh
Sum of electronic and thermal Energies -465.983884 Eh
Sum of electronic and thermal Enthalpies -465.982940 Eh
Sum of electronic and thermal Free Energies -466.031594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8060 0.0000 0.0000 0.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8056 -67.4824 -75.7375 0.0000 -0.0002 0.2285

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