GENERAL INFO

Title: 000146487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.899852970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9760 -5.4189 -0.0004 6.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9312 -77.5150 -82.6956 3.3427 0.0020 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -685.899857218 Eh
Zero-point correction 0.159294 Eh
Thermal correction to Energy 0.171154 Eh
Thermal correction to Enthalpy 0.172098 Eh
Thermal correction to Gibbs Free Energy 0.121600 Eh
Sum of electronic and zero-point Energies -685.740563 Eh
Sum of electronic and thermal Energies -685.728703 Eh
Sum of electronic and thermal Enthalpies -685.727759 Eh
Sum of electronic and thermal Free Energies -685.778257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0313 5.3779 -0.0004 6.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7156 -77.2019 -82.6957 3.7442 -0.0019 0.0012

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