GENERAL INFO

Title: 000140997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73702
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: -466.199591842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6332 -0.0917 0.0279 0.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8069 -69.6594 -74.3364 1.7944 -1.7101 4.0058

JOB |

Energies

Energy Value Units
SCF Done: -466.199560014 Eh
Zero-point correction 0.242259 Eh
Thermal correction to Energy 0.254792 Eh
Thermal correction to Enthalpy 0.255736 Eh
Thermal correction to Gibbs Free Energy 0.201299 Eh
Sum of electronic and zero-point Energies -465.957301 Eh
Sum of electronic and thermal Energies -465.944768 Eh
Sum of electronic and thermal Enthalpies -465.943824 Eh
Sum of electronic and thermal Free Energies -465.998261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6305 -0.1062 0.0377 0.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8990 -69.2924 -74.8152 1.6981 -1.6870 3.7598

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