GENERAL INFO

Title: 000142335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76470
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: -467.355735057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3373 0.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9274 -72.8984 -73.8372 -0.1329 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -467.355687824 Eh
Zero-point correction 0.268480 Eh
Thermal correction to Energy 0.278974 Eh
Thermal correction to Enthalpy 0.279918 Eh
Thermal correction to Gibbs Free Energy 0.233311 Eh
Sum of electronic and zero-point Energies -467.087208 Eh
Sum of electronic and thermal Energies -467.076714 Eh
Sum of electronic and thermal Enthalpies -467.075770 Eh
Sum of electronic and thermal Free Energies -467.122377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3378 0.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9181 -72.9082 -73.8698 -0.1918 0.0000 0.0000

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