GENERAL INFO

Title: 000013242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -505.455911946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6042 -0.1917 -0.1356 0.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9627 -82.8477 -74.5129 -4.9085 -1.3298 -2.8585

JOB |

Energies

Energy Value Units
SCF Done: -505.455838663 Eh
Zero-point correction 0.270256 Eh
Thermal correction to Energy 0.284191 Eh
Thermal correction to Enthalpy 0.285135 Eh
Thermal correction to Gibbs Free Energy 0.226799 Eh
Sum of electronic and zero-point Energies -505.185582 Eh
Sum of electronic and thermal Energies -505.171648 Eh
Sum of electronic and thermal Enthalpies -505.170703 Eh
Sum of electronic and thermal Free Energies -505.229039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 -0.2241 0.1149 0.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4821 -83.2721 -73.8289 5.2089 -0.5239 1.3681

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