GENERAL INFO

Title: 000022385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19138
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: -467.418435636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 0.2589 0.0097 0.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1390 -74.7359 -70.5797 -4.3173 0.9503 1.6344

JOB |

Energies

Energy Value Units
SCF Done: -467.418293359 Eh
Zero-point correction 0.265100 Eh
Thermal correction to Energy 0.278183 Eh
Thermal correction to Enthalpy 0.279127 Eh
Thermal correction to Gibbs Free Energy 0.224044 Eh
Sum of electronic and zero-point Energies -467.153193 Eh
Sum of electronic and thermal Energies -467.140111 Eh
Sum of electronic and thermal Enthalpies -467.139166 Eh
Sum of electronic and thermal Free Energies -467.194249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 0.2614 -0.0382 0.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4892 -74.9403 -70.1455 4.3936 -0.0232 -0.6314

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