GENERAL INFO

Title: 000136878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69236
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: -467.298765958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1957 0.3813 0.0888 0.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6109 -75.5191 -74.5882 -1.6469 2.8091 -0.7756

JOB |

Energies

Energy Value Units
SCF Done: -467.298769634 Eh
Zero-point correction 0.260979 Eh
Thermal correction to Energy 0.276464 Eh
Thermal correction to Enthalpy 0.277408 Eh
Thermal correction to Gibbs Free Energy 0.215631 Eh
Sum of electronic and zero-point Energies -467.037791 Eh
Sum of electronic and thermal Energies -467.022306 Eh
Sum of electronic and thermal Enthalpies -467.021361 Eh
Sum of electronic and thermal Free Energies -467.083138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1956 0.3830 0.0815 0.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6610 -75.6272 -74.5309 -1.5910 2.9449 -0.7877

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