GENERAL INFO

Title: 000007562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -537.984845412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7257 0.5229 -0.0324 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1215 -69.5024 -72.8410 5.7289 1.2664 -0.1390

JOB |

Energies

Energy Value Units
SCF Done: -537.984826144 Eh
Zero-point correction 0.197502 Eh
Thermal correction to Energy 0.208133 Eh
Thermal correction to Enthalpy 0.209078 Eh
Thermal correction to Gibbs Free Energy 0.158666 Eh
Sum of electronic and zero-point Energies -537.787324 Eh
Sum of electronic and thermal Energies -537.776693 Eh
Sum of electronic and thermal Enthalpies -537.775749 Eh
Sum of electronic and thermal Free Energies -537.826160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7484 0.4427 -0.0038 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0833 -70.0064 -72.8954 4.8210 1.6065 0.0713

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