GENERAL INFO

Title: 000138219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -387.691036243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5309 0.0128 -0.1014 0.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3342 -56.0905 -62.9807 0.0652 -1.8755 0.1722

JOB |

Energies

Energy Value Units
SCF Done: -387.691030202 Eh
Zero-point correction 0.188506 Eh
Thermal correction to Energy 0.197171 Eh
Thermal correction to Enthalpy 0.198115 Eh
Thermal correction to Gibbs Free Energy 0.153852 Eh
Sum of electronic and zero-point Energies -387.502524 Eh
Sum of electronic and thermal Energies -387.493859 Eh
Sum of electronic and thermal Enthalpies -387.492915 Eh
Sum of electronic and thermal Free Energies -387.537178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5313 -0.0047 0.1003 0.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4406 -56.0872 -62.9912 -0.0010 1.8562 -0.0636

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