GENERAL INFO

Title: 000144201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77396
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: -387.626634418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 -0.6704 -0.0005 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1582 -58.9622 -56.7007 0.9943 0.0011 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -387.626668436 Eh
Zero-point correction 0.187891 Eh
Thermal correction to Energy 0.195740 Eh
Thermal correction to Enthalpy 0.196684 Eh
Thermal correction to Gibbs Free Energy 0.155842 Eh
Sum of electronic and zero-point Energies -387.438778 Eh
Sum of electronic and thermal Energies -387.430928 Eh
Sum of electronic and thermal Enthalpies -387.429984 Eh
Sum of electronic and thermal Free Energies -387.470827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4110 -0.6855 0.0001 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1362 -59.0298 -56.7007 -1.1461 0.0000 0.0003

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