GENERAL INFO

Title: 000081886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52652
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: -387.701041254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2166 -0.4580 -0.4830 0.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2984 -56.7367 -62.8627 -0.0321 -0.9797 1.9258

JOB |

Energies

Energy Value Units
SCF Done: -387.701033834 Eh
Zero-point correction 0.185762 Eh
Thermal correction to Energy 0.195715 Eh
Thermal correction to Enthalpy 0.196659 Eh
Thermal correction to Gibbs Free Energy 0.150696 Eh
Sum of electronic and zero-point Energies -387.515272 Eh
Sum of electronic and thermal Energies -387.505319 Eh
Sum of electronic and thermal Enthalpies -387.504375 Eh
Sum of electronic and thermal Free Energies -387.550338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2255 0.5698 0.3386 0.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2949 -56.2208 -63.4583 0.2360 0.6931 0.0717

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