GENERAL INFO

Title: 000290096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182857
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: -571.734591365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8804 -3.8785 -2.1781 5.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7973 -64.3434 -67.0091 -5.1632 5.1047 5.1882

JOB |

Energies

Energy Value Units
SCF Done: -571.734626997 Eh
Zero-point correction 0.139362 Eh
Thermal correction to Energy 0.150482 Eh
Thermal correction to Enthalpy 0.151426 Eh
Thermal correction to Gibbs Free Energy 0.101069 Eh
Sum of electronic and zero-point Energies -571.595265 Eh
Sum of electronic and thermal Energies -571.584145 Eh
Sum of electronic and thermal Enthalpies -571.583201 Eh
Sum of electronic and thermal Free Energies -571.633558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7409 3.1022 -3.3502 5.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4664 -68.1956 -64.4946 -7.7077 -2.1977 -3.8573

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