GENERAL INFO

Title: 000085291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54370
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: -685.917781940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3457 -1.9190 -0.5901 3.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7824 -82.3580 -76.9709 -4.1411 -0.2227 -10.8718

JOB |

Energies

Energy Value Units
SCF Done: -685.917798996 Eh
Zero-point correction 0.158097 Eh
Thermal correction to Energy 0.170769 Eh
Thermal correction to Enthalpy 0.171713 Eh
Thermal correction to Gibbs Free Energy 0.117171 Eh
Sum of electronic and zero-point Energies -685.759702 Eh
Sum of electronic and thermal Energies -685.747030 Eh
Sum of electronic and thermal Enthalpies -685.746086 Eh
Sum of electronic and thermal Free Energies -685.800628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3121 -1.3468 -1.5414 3.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1717 -70.8456 -88.6628 -2.9502 -2.2255 -6.9588

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