GENERAL INFO

Title: 000144232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77369
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: -425.677585586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 0.4779 0.1539 0.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2947 -60.8045 -66.2745 -0.8098 -0.3133 -0.7291

JOB |

Energies

Energy Value Units
SCF Done: -425.677588864 Eh
Zero-point correction 0.192775 Eh
Thermal correction to Energy 0.201670 Eh
Thermal correction to Enthalpy 0.202614 Eh
Thermal correction to Gibbs Free Energy 0.159386 Eh
Sum of electronic and zero-point Energies -425.484814 Eh
Sum of electronic and thermal Energies -425.475919 Eh
Sum of electronic and thermal Enthalpies -425.474975 Eh
Sum of electronic and thermal Free Energies -425.518203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 -0.4767 0.1571 0.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2912 -60.8251 -66.2967 -0.7913 0.2870 0.7026

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