GENERAL INFO

Title: 000141654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73189
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: -387.638693766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4299 0.0611 -0.0329 0.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2597 -60.1465 -59.8995 -0.4036 0.2554 0.0754

JOB |

Energies

Energy Value Units
SCF Done: -387.638704351 Eh
Zero-point correction 0.189717 Eh
Thermal correction to Energy 0.196957 Eh
Thermal correction to Enthalpy 0.197901 Eh
Thermal correction to Gibbs Free Energy 0.158400 Eh
Sum of electronic and zero-point Energies -387.448988 Eh
Sum of electronic and thermal Energies -387.441747 Eh
Sum of electronic and thermal Enthalpies -387.440803 Eh
Sum of electronic and thermal Free Energies -387.480304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 0.0926 -0.0318 0.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2608 -60.1879 -59.8977 -0.1862 0.2476 0.0902

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