GENERAL INFO

Title: 000160756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -723.955476479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0615 1.7489 0.2381 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5380 -82.9718 -86.8045 31.1693 5.5078 0.2691

JOB |

Energies

Energy Value Units
SCF Done: -723.955466920 Eh
Zero-point correction 0.164499 Eh
Thermal correction to Energy 0.177239 Eh
Thermal correction to Enthalpy 0.178183 Eh
Thermal correction to Gibbs Free Energy 0.125280 Eh
Sum of electronic and zero-point Energies -723.790967 Eh
Sum of electronic and thermal Energies -723.778228 Eh
Sum of electronic and thermal Enthalpies -723.777284 Eh
Sum of electronic and thermal Free Energies -723.830187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9888 1.8472 -0.0005 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6264 -80.4262 -86.7773 30.5150 -0.0165 -0.0036

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