GENERAL INFO

Title: 000041677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27246
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: -349.570855349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 -0.0275 0.0598 0.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6333 -52.5991 -56.3008 -0.9917 -1.3842 0.2759

JOB |

Energies

Energy Value Units
SCF Done: -349.570866027 Eh
Zero-point correction 0.180064 Eh
Thermal correction to Energy 0.189096 Eh
Thermal correction to Enthalpy 0.190040 Eh
Thermal correction to Gibbs Free Energy 0.146125 Eh
Sum of electronic and zero-point Energies -349.390802 Eh
Sum of electronic and thermal Energies -349.381770 Eh
Sum of electronic and thermal Enthalpies -349.380826 Eh
Sum of electronic and thermal Free Energies -349.424741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 0.0005 0.0502 0.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8080 -52.5355 -56.3361 -1.0112 -1.3297 0.2582

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