GENERAL INFO

Title: 000018273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15607
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: -349.597667397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.2895 -0.0334 0.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0047 -54.6600 -53.5002 1.2348 1.5142 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -349.597680512 Eh
Zero-point correction 0.182198 Eh
Thermal correction to Energy 0.189894 Eh
Thermal correction to Enthalpy 0.190839 Eh
Thermal correction to Gibbs Free Energy 0.150081 Eh
Sum of electronic and zero-point Energies -349.415482 Eh
Sum of electronic and thermal Energies -349.407786 Eh
Sum of electronic and thermal Enthalpies -349.406842 Eh
Sum of electronic and thermal Free Energies -349.447600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2053 -0.2776 -0.0774 0.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9611 -54.1412 -54.0599 1.0257 1.6572 -1.8903

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