GENERAL INFO

Title: 000020098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -649.061880613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5754 3.4544 0.0572 3.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3625 -79.9015 -77.7797 -6.1732 -0.7231 0.4098

JOB |

Energies

Energy Value Units
SCF Done: -649.061869111 Eh
Zero-point correction 0.174611 Eh
Thermal correction to Energy 0.187504 Eh
Thermal correction to Enthalpy 0.188449 Eh
Thermal correction to Gibbs Free Energy 0.134773 Eh
Sum of electronic and zero-point Energies -648.887258 Eh
Sum of electronic and thermal Energies -648.874365 Eh
Sum of electronic and thermal Enthalpies -648.873421 Eh
Sum of electronic and thermal Free Energies -648.927096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 3.4424 0.0024 3.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2208 -80.3611 -77.8085 5.3556 -0.0259 -0.0396

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