GENERAL INFO

Title: 000189981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116730
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: -349.632797065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7965 0.3314 -0.0962 0.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8032 -51.9692 -56.4303 0.6099 0.3462 0.4210

JOB |

Energies

Energy Value Units
SCF Done: -349.632801306 Eh
Zero-point correction 0.183215 Eh
Thermal correction to Energy 0.190777 Eh
Thermal correction to Enthalpy 0.191721 Eh
Thermal correction to Gibbs Free Energy 0.151471 Eh
Sum of electronic and zero-point Energies -349.449586 Eh
Sum of electronic and thermal Energies -349.442024 Eh
Sum of electronic and thermal Enthalpies -349.441080 Eh
Sum of electronic and thermal Free Energies -349.481330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.3312 0.0845 0.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9023 -51.9959 -56.4378 -0.6664 -0.2874 0.4319

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