GENERAL INFO

Title: 000024143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17817
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: -387.702810146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5867 -0.0568 0.0353 0.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2712 -54.7054 -65.8170 0.6040 1.4896 1.6867

JOB |

Energies

Energy Value Units
SCF Done: -387.702811602 Eh
Zero-point correction 0.186377 Eh
Thermal correction to Energy 0.195368 Eh
Thermal correction to Enthalpy 0.196312 Eh
Thermal correction to Gibbs Free Energy 0.152278 Eh
Sum of electronic and zero-point Energies -387.516434 Eh
Sum of electronic and thermal Energies -387.507444 Eh
Sum of electronic and thermal Enthalpies -387.506499 Eh
Sum of electronic and thermal Free Energies -387.550534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 -0.0439 0.0288 0.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3703 -54.7263 -65.7946 0.5319 1.6693 1.6235

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