GENERAL INFO

Title: 000142082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12
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: -425.669290245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6085 0.0000 0.1072 0.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7133 -61.3987 -65.1956 0.0004 1.3027 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -425.669291642 Eh
Zero-point correction 0.193000 Eh
Thermal correction to Energy 0.201685 Eh
Thermal correction to Enthalpy 0.202630 Eh
Thermal correction to Gibbs Free Energy 0.159935 Eh
Sum of electronic and zero-point Energies -425.476291 Eh
Sum of electronic and thermal Energies -425.467606 Eh
Sum of electronic and thermal Enthalpies -425.466662 Eh
Sum of electronic and thermal Free Energies -425.509357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6059 0.0000 -0.1220 0.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6575 -61.3983 -65.2630 0.0000 1.3258 0.0000

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