GENERAL INFO

Title: 000285932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.828920257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2365 2.2196 3.2913 6.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6722 -80.2015 -71.0123 4.8694 1.4175 -6.9209

JOB |

Energies

Energy Value Units
SCF Done: -647.828922357 Eh
Zero-point correction 0.155586 Eh
Thermal correction to Energy 0.165310 Eh
Thermal correction to Enthalpy 0.166254 Eh
Thermal correction to Gibbs Free Energy 0.120161 Eh
Sum of electronic and zero-point Energies -647.673336 Eh
Sum of electronic and thermal Energies -647.663613 Eh
Sum of electronic and thermal Enthalpies -647.662669 Eh
Sum of electronic and thermal Free Energies -647.708762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2512 -2.2262 -3.2634 6.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5634 -80.5427 -70.8189 -4.8428 -1.3075 -6.8574

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