GENERAL INFO

Title: 000062410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -428.171590501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 0.3499 -0.1153 0.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9855 -63.0953 -71.2140 -0.2369 -2.8073 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -428.171599902 Eh
Zero-point correction 0.237390 Eh
Thermal correction to Energy 0.249128 Eh
Thermal correction to Enthalpy 0.250072 Eh
Thermal correction to Gibbs Free Energy 0.199330 Eh
Sum of electronic and zero-point Energies -427.934210 Eh
Sum of electronic and thermal Energies -427.922472 Eh
Sum of electronic and thermal Enthalpies -427.921527 Eh
Sum of electronic and thermal Free Energies -427.972270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 0.3652 0.1096 0.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2631 -63.1657 -71.1524 0.3105 -2.8348 -0.7590

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