GENERAL INFO

Title: 000144162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77417
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: -467.380000579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 -0.0149 -0.0696 0.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1434 -73.1749 -74.0184 0.2408 1.1969 -0.0427

JOB |

Energies

Energy Value Units
SCF Done: -467.380018878 Eh
Zero-point correction 0.266697 Eh
Thermal correction to Energy 0.278178 Eh
Thermal correction to Enthalpy 0.279122 Eh
Thermal correction to Gibbs Free Energy 0.229917 Eh
Sum of electronic and zero-point Energies -467.113322 Eh
Sum of electronic and thermal Energies -467.101841 Eh
Sum of electronic and thermal Enthalpies -467.100897 Eh
Sum of electronic and thermal Free Energies -467.150102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -0.0157 -0.0691 0.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1204 -73.1707 -74.0517 0.2609 1.1690 -0.0426

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