GENERAL INFO

Title: 000007486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4368
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: -467.423622016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0144 -78.7410 -70.4894 -0.0142 0.7997 -0.1616

JOB |

Energies

Energy Value Units
SCF Done: -467.423621720 Eh
Zero-point correction 0.264237 Eh
Thermal correction to Energy 0.277526 Eh
Thermal correction to Enthalpy 0.278470 Eh
Thermal correction to Gibbs Free Energy 0.224487 Eh
Sum of electronic and zero-point Energies -467.159385 Eh
Sum of electronic and thermal Energies -467.146096 Eh
Sum of electronic and thermal Enthalpies -467.145152 Eh
Sum of electronic and thermal Free Energies -467.199134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0240 -78.7441 -70.4767 0.0019 -0.8086 -0.0283

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