GENERAL INFO

Title: 000002518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -647.859263789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7556 4.2328 -0.0702 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7590 -73.1469 -78.8777 5.5155 -0.1880 -0.0831

JOB |

Energies

Energy Value Units
SCF Done: -647.859264281 Eh
Zero-point correction 0.152403 Eh
Thermal correction to Energy 0.164442 Eh
Thermal correction to Enthalpy 0.165386 Eh
Thermal correction to Gibbs Free Energy 0.113646 Eh
Sum of electronic and zero-point Energies -647.706861 Eh
Sum of electronic and thermal Energies -647.694822 Eh
Sum of electronic and thermal Enthalpies -647.693878 Eh
Sum of electronic and thermal Free Energies -647.745618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7583 -4.2311 0.0065 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6337 -73.2372 -78.8799 5.5387 -0.0027 0.0046

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