GENERAL INFO

Title: 000092203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.953340057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8309 3.0354 0.1169 3.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0420 -69.7242 -79.5850 2.2761 0.1667 0.2740

JOB |

Energies

Energy Value Units
SCF Done: -611.953341050 Eh
Zero-point correction 0.176043 Eh
Thermal correction to Energy 0.188695 Eh
Thermal correction to Enthalpy 0.189639 Eh
Thermal correction to Gibbs Free Energy 0.135704 Eh
Sum of electronic and zero-point Energies -611.777298 Eh
Sum of electronic and thermal Energies -611.764646 Eh
Sum of electronic and thermal Enthalpies -611.763702 Eh
Sum of electronic and thermal Free Energies -611.817637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8274 -3.0397 0.0024 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6528 -69.9489 -79.5927 -2.5427 0.0403 -0.0295

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