GENERAL INFO

Title: 000138770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -349.621531507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 -0.1257 0.0908 0.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7307 -51.8361 -56.3941 0.1320 2.3063 -0.3220

JOB |

Energies

Energy Value Units
SCF Done: -349.621507382 Eh
Zero-point correction 0.184034 Eh
Thermal correction to Energy 0.190636 Eh
Thermal correction to Enthalpy 0.191580 Eh
Thermal correction to Gibbs Free Energy 0.153450 Eh
Sum of electronic and zero-point Energies -349.437474 Eh
Sum of electronic and thermal Energies -349.430871 Eh
Sum of electronic and thermal Enthalpies -349.429927 Eh
Sum of electronic and thermal Free Energies -349.468057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 -0.0139 -0.0082 0.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3619 -51.8180 -56.9207 -0.0071 -1.7701 -0.0669

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