GENERAL INFO

Title: 000231763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16
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: -466.208585073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 -0.1573 -0.0244 0.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4059 -68.3878 -76.4822 0.7968 -0.9768 -1.7728

JOB |

Energies

Energy Value Units
SCF Done: -466.208544503 Eh
Zero-point correction 0.240473 Eh
Thermal correction to Energy 0.253607 Eh
Thermal correction to Enthalpy 0.254552 Eh
Thermal correction to Gibbs Free Energy 0.202217 Eh
Sum of electronic and zero-point Energies -465.968071 Eh
Sum of electronic and thermal Energies -465.954937 Eh
Sum of electronic and thermal Enthalpies -465.953993 Eh
Sum of electronic and thermal Free Energies -466.006328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5186 -0.1794 -0.0426 0.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4910 -68.1089 -76.7093 0.8974 -0.7230 -1.2271

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