GENERAL INFO

Title: 000137839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70685
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: -387.685677839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 0.1785 -0.0469 0.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3350 -55.9966 -63.1831 0.3997 2.1497 0.6140

JOB |

Energies

Energy Value Units
SCF Done: -387.685679721 Eh
Zero-point correction 0.187241 Eh
Thermal correction to Energy 0.196487 Eh
Thermal correction to Enthalpy 0.197431 Eh
Thermal correction to Gibbs Free Energy 0.151725 Eh
Sum of electronic and zero-point Energies -387.498439 Eh
Sum of electronic and thermal Energies -387.489193 Eh
Sum of electronic and thermal Enthalpies -387.488249 Eh
Sum of electronic and thermal Free Energies -387.533954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5514 -0.1683 -0.0486 0.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4459 -56.0090 -63.1982 0.3716 -2.1523 -0.5672

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