GENERAL INFO

Title: 000185584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111007
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: -571.660118467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6703 1.2234 -2.6989 3.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1835 -70.4184 -64.0226 5.0177 -2.0283 -0.6985

JOB |

Energies

Energy Value Units
SCF Done: -571.660087790 Eh
Zero-point correction 0.140782 Eh
Thermal correction to Energy 0.151250 Eh
Thermal correction to Enthalpy 0.152194 Eh
Thermal correction to Gibbs Free Energy 0.104617 Eh
Sum of electronic and zero-point Energies -571.519306 Eh
Sum of electronic and thermal Energies -571.508838 Eh
Sum of electronic and thermal Enthalpies -571.507894 Eh
Sum of electronic and thermal Free Energies -571.555471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6597 -1.7086 -2.4246 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1540 -72.8545 -63.4497 3.8110 1.0874 1.7571

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