GENERAL INFO

Title: 000289590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O4
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: -571.769544831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -0.2074 -6.7838 6.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4743 -58.7397 -65.2372 0.9219 -1.0272 -0.6045

JOB |

Energies

Energy Value Units
SCF Done: -571.769523253 Eh
Zero-point correction 0.142248 Eh
Thermal correction to Energy 0.151047 Eh
Thermal correction to Enthalpy 0.151991 Eh
Thermal correction to Gibbs Free Energy 0.108046 Eh
Sum of electronic and zero-point Energies -571.627276 Eh
Sum of electronic and thermal Energies -571.618476 Eh
Sum of electronic and thermal Enthalpies -571.617532 Eh
Sum of electronic and thermal Free Energies -571.661477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.1924 6.7847 6.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5327 -58.7153 -65.0363 0.0276 0.0112 -0.8414

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