GENERAL INFO

Title: 000007378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4472
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: -467.427063553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 -0.0105 -0.0045 0.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6720 -69.8608 -78.0940 0.0553 -0.0144 -0.2265

JOB |

Energies

Energy Value Units
SCF Done: -467.427061039 Eh
Zero-point correction 0.262621 Eh
Thermal correction to Energy 0.275726 Eh
Thermal correction to Enthalpy 0.276670 Eh
Thermal correction to Gibbs Free Energy 0.223046 Eh
Sum of electronic and zero-point Energies -467.164440 Eh
Sum of electronic and thermal Energies -467.151335 Eh
Sum of electronic and thermal Enthalpies -467.150391 Eh
Sum of electronic and thermal Free Energies -467.204015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 0.0107 -0.0045 0.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6774 -69.8583 -78.0956 0.0559 0.0120 0.1942

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