GENERAL INFO

Title: 000274420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169899
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: -571.746929642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4628 -0.2543 0.1056 0.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7403 -63.6248 -67.0055 3.3879 2.9267 -9.8594

JOB |

Energies

Energy Value Units
SCF Done: -571.746909541 Eh
Zero-point correction 0.141069 Eh
Thermal correction to Energy 0.151537 Eh
Thermal correction to Enthalpy 0.152481 Eh
Thermal correction to Gibbs Free Energy 0.103304 Eh
Sum of electronic and zero-point Energies -571.605841 Eh
Sum of electronic and thermal Energies -571.595373 Eh
Sum of electronic and thermal Enthalpies -571.594429 Eh
Sum of electronic and thermal Free Energies -571.643605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5319 0.0599 0.0582 0.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6070 -69.7338 -62.0369 0.9557 -0.6792 9.5368

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