GENERAL INFO

Title: 000041052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.239091239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 0.4912 -0.0069 0.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9723 -68.5244 -75.7680 -1.0301 0.8958 -0.1831

JOB |

Energies

Energy Value Units
SCF Done: -466.239025797 Eh
Zero-point correction 0.243256 Eh
Thermal correction to Energy 0.255340 Eh
Thermal correction to Enthalpy 0.256284 Eh
Thermal correction to Gibbs Free Energy 0.205686 Eh
Sum of electronic and zero-point Energies -465.995769 Eh
Sum of electronic and thermal Energies -465.983685 Eh
Sum of electronic and thermal Enthalpies -465.982741 Eh
Sum of electronic and thermal Free Energies -466.033339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3882 -0.5609 0.0035 0.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6721 -68.9040 -75.7690 1.0957 -0.9065 0.0141

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