GENERAL INFO

Title: 000039149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26462
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: -467.423128239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6844 -0.1568 0.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1045 -70.9871 -78.6351 0.0000 0.0002 0.5255

JOB |

Energies

Energy Value Units
SCF Done: -467.423165230 Eh
Zero-point correction 0.265429 Eh
Thermal correction to Energy 0.278562 Eh
Thermal correction to Enthalpy 0.279506 Eh
Thermal correction to Gibbs Free Energy 0.226356 Eh
Sum of electronic and zero-point Energies -467.157737 Eh
Sum of electronic and thermal Energies -467.144604 Eh
Sum of electronic and thermal Enthalpies -467.143659 Eh
Sum of electronic and thermal Free Energies -467.196809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6790 0.1786 0.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1036 -71.1841 -78.6056 0.0000 0.0000 -0.7262

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