GENERAL INFO

Title: 000066708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.833169550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0889 -3.1770 -0.6835 5.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5089 -64.5532 -71.0726 -9.0384 -1.7525 -0.8843

JOB |

Energies

Energy Value Units
SCF Done: -536.833171652 Eh
Zero-point correction 0.173996 Eh
Thermal correction to Energy 0.183519 Eh
Thermal correction to Enthalpy 0.184463 Eh
Thermal correction to Gibbs Free Energy 0.139070 Eh
Sum of electronic and zero-point Energies -536.659175 Eh
Sum of electronic and thermal Energies -536.649653 Eh
Sum of electronic and thermal Enthalpies -536.648709 Eh
Sum of electronic and thermal Free Energies -536.694102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1025 3.1592 0.6847 5.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6239 -64.7089 -71.0793 9.1420 1.7637 -0.9466

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