GENERAL INFO

Title: 000016266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10875
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: -387.700672125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 0.1256 -0.0640 0.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7010 -54.2716 -64.4620 0.1359 -0.5076 -2.2477

JOB |

Energies

Energy Value Units
SCF Done: -387.700673785 Eh
Zero-point correction 0.186037 Eh
Thermal correction to Energy 0.195850 Eh
Thermal correction to Enthalpy 0.196794 Eh
Thermal correction to Gibbs Free Energy 0.151591 Eh
Sum of electronic and zero-point Energies -387.514637 Eh
Sum of electronic and thermal Energies -387.504824 Eh
Sum of electronic and thermal Enthalpies -387.503880 Eh
Sum of electronic and thermal Free Energies -387.549083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 0.2164 0.0516 0.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4282 -54.2424 -64.7893 0.6825 0.2394 1.3367

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