GENERAL INFO

Title: 000162493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101333
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: -537.967643244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4218 3.2502 -2.8051 4.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2698 -67.5124 -73.7140 7.5594 -5.8655 2.0049

JOB |

Energies

Energy Value Units
SCF Done: -537.967614457 Eh
Zero-point correction 0.194219 Eh
Thermal correction to Energy 0.205958 Eh
Thermal correction to Enthalpy 0.206903 Eh
Thermal correction to Gibbs Free Energy 0.154163 Eh
Sum of electronic and zero-point Energies -537.773395 Eh
Sum of electronic and thermal Energies -537.761656 Eh
Sum of electronic and thermal Enthalpies -537.760712 Eh
Sum of electronic and thermal Free Energies -537.813452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2032 -3.3811 2.7523 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5476 -67.7437 -72.7299 -7.5328 5.9948 1.7324

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