GENERAL INFO

Title: 000012100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6653
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: -349.670822878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 -0.4039 -0.0212 0.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6908 -50.6293 -58.7094 -0.6476 1.3640 0.8775

JOB |

Energies

Energy Value Units
SCF Done: -349.670828471 Eh
Zero-point correction 0.180958 Eh
Thermal correction to Energy 0.189446 Eh
Thermal correction to Enthalpy 0.190390 Eh
Thermal correction to Gibbs Free Energy 0.147184 Eh
Sum of electronic and zero-point Energies -349.489870 Eh
Sum of electronic and thermal Energies -349.481383 Eh
Sum of electronic and thermal Enthalpies -349.480439 Eh
Sum of electronic and thermal Free Energies -349.523645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0725 -0.4057 -0.0214 0.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6727 -50.7104 -58.7054 -0.6547 1.3525 0.9166

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