GENERAL INFO

Title: 000040638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27897
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: -425.772851375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2791 -0.4514 -0.0885 1.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7421 -59.9336 -69.6356 -0.3195 -0.8025 1.8532

JOB |

Energies

Energy Value Units
SCF Done: -425.772843336 Eh
Zero-point correction 0.193198 Eh
Thermal correction to Energy 0.202916 Eh
Thermal correction to Enthalpy 0.203860 Eh
Thermal correction to Gibbs Free Energy 0.158703 Eh
Sum of electronic and zero-point Energies -425.579646 Eh
Sum of electronic and thermal Energies -425.569927 Eh
Sum of electronic and thermal Enthalpies -425.568983 Eh
Sum of electronic and thermal Free Energies -425.614140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2859 0.4303 -0.0954 1.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0002 -60.0250 -69.5817 -0.1960 0.8521 -1.9688

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