GENERAL INFO

Title: 000015088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 4
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: -687.124362583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7705 0.4348 -0.0260 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6229 -76.7870 -81.7500 -10.9234 0.1409 -0.1444

JOB |

Energies

Energy Value Units
SCF Done: -687.124362006 Eh
Zero-point correction 0.180686 Eh
Thermal correction to Energy 0.194610 Eh
Thermal correction to Enthalpy 0.195554 Eh
Thermal correction to Gibbs Free Energy 0.138486 Eh
Sum of electronic and zero-point Energies -686.943676 Eh
Sum of electronic and thermal Energies -686.929752 Eh
Sum of electronic and thermal Enthalpies -686.928808 Eh
Sum of electronic and thermal Free Energies -686.985876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7758 0.4135 0.0006 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4121 -76.9929 -81.7510 10.9128 0.0030 0.0050

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