GENERAL INFO

Title: 000143705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77753
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: -536.739111208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5889 -0.1214 -3.3654 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9694 -70.2537 -71.9403 -0.4412 -11.7677 -0.0382

JOB |

Energies

Energy Value Units
SCF Done: -536.739091675 Eh
Zero-point correction 0.170331 Eh
Thermal correction to Energy 0.181683 Eh
Thermal correction to Enthalpy 0.182627 Eh
Thermal correction to Gibbs Free Energy 0.133127 Eh
Sum of electronic and zero-point Energies -536.568761 Eh
Sum of electronic and thermal Energies -536.557409 Eh
Sum of electronic and thermal Enthalpies -536.556464 Eh
Sum of electronic and thermal Free Energies -536.605965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4478 -0.0098 3.5516 5.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7301 -70.2532 -72.7884 0.0306 -11.9965 0.0081

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