GENERAL INFO

Title: 000153599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -571.742326860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0107 -3.8210 -2.9150 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5375 -65.3402 -62.6859 5.2562 8.0672 0.2623

JOB |

Energies

Energy Value Units
SCF Done: -571.742308276 Eh
Zero-point correction 0.138972 Eh
Thermal correction to Energy 0.150068 Eh
Thermal correction to Enthalpy 0.151012 Eh
Thermal correction to Gibbs Free Energy 0.101432 Eh
Sum of electronic and zero-point Energies -571.603337 Eh
Sum of electronic and thermal Energies -571.592240 Eh
Sum of electronic and thermal Enthalpies -571.591296 Eh
Sum of electronic and thermal Free Energies -571.640876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9402 3.8170 2.9919 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8289 -65.9058 -62.4756 -5.1254 -8.4832 -0.1551

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