GENERAL INFO

Title: 000141346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73425
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: -387.611844736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4405 -0.0038 0.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6490 -56.1620 -58.7167 -0.0001 -0.0001 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -387.611845410 Eh
Zero-point correction 0.189208 Eh
Thermal correction to Energy 0.196309 Eh
Thermal correction to Enthalpy 0.197253 Eh
Thermal correction to Gibbs Free Energy 0.158341 Eh
Sum of electronic and zero-point Energies -387.422637 Eh
Sum of electronic and thermal Energies -387.415537 Eh
Sum of electronic and thermal Enthalpies -387.414593 Eh
Sum of electronic and thermal Free Energies -387.453505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4405 0.0003 0.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6490 -56.1850 -58.7169 0.0000 0.0000 -0.0018

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