GENERAL INFO

Title: 000015263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12580
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: -387.697671077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 -0.0512 0.0759 0.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5121 -56.5443 -62.2860 -1.9379 1.3899 1.2368

JOB |

Energies

Energy Value Units
SCF Done: -387.697688270 Eh
Zero-point correction 0.186352 Eh
Thermal correction to Energy 0.196167 Eh
Thermal correction to Enthalpy 0.197111 Eh
Thermal correction to Gibbs Free Energy 0.150191 Eh
Sum of electronic and zero-point Energies -387.511336 Eh
Sum of electronic and thermal Energies -387.501522 Eh
Sum of electronic and thermal Enthalpies -387.500578 Eh
Sum of electronic and thermal Free Energies -387.547498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -0.0115 0.0806 0.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4103 -56.5451 -62.5144 -1.2961 -1.8563 0.5217

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