GENERAL INFO

Title: 000138958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -463.799153017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 1.2210 0.0023 1.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0355 -64.4304 -76.9271 1.4302 0.0052 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -463.799162860 Eh
Zero-point correction 0.198224 Eh
Thermal correction to Energy 0.208079 Eh
Thermal correction to Enthalpy 0.209024 Eh
Thermal correction to Gibbs Free Energy 0.163290 Eh
Sum of electronic and zero-point Energies -463.600938 Eh
Sum of electronic and thermal Energies -463.591083 Eh
Sum of electronic and thermal Enthalpies -463.590139 Eh
Sum of electronic and thermal Free Energies -463.635872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1604 -1.2140 0.0023 1.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6439 -64.8748 -76.9277 0.4113 -0.0054 -0.0008

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