GENERAL INFO

Title: 000010748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 3
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: -610.761673220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0709 -2.6463 0.0016 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4630 -68.3318 -77.3493 20.5406 -0.0051 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -610.761714480 Eh
Zero-point correction 0.155664 Eh
Thermal correction to Energy 0.166271 Eh
Thermal correction to Enthalpy 0.167215 Eh
Thermal correction to Gibbs Free Energy 0.119387 Eh
Sum of electronic and zero-point Energies -610.606051 Eh
Sum of electronic and thermal Energies -610.595444 Eh
Sum of electronic and thermal Enthalpies -610.594499 Eh
Sum of electronic and thermal Free Energies -610.642327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9478 2.8268 -0.0016 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0435 -69.8513 -77.3502 -20.8320 0.0052 0.0057

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