GENERAL INFO

Title: 000079134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -572.951958033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1795 4.3749 0.7514 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5369 -62.6947 -71.6582 8.9226 4.0419 -2.8689

JOB |

Energies

Energy Value Units
SCF Done: -572.951963494 Eh
Zero-point correction 0.164701 Eh
Thermal correction to Energy 0.175977 Eh
Thermal correction to Enthalpy 0.176921 Eh
Thermal correction to Gibbs Free Energy 0.126037 Eh
Sum of electronic and zero-point Energies -572.787263 Eh
Sum of electronic and thermal Energies -572.775987 Eh
Sum of electronic and thermal Enthalpies -572.775043 Eh
Sum of electronic and thermal Free Energies -572.825927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 -3.2904 -3.1329 4.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0280 -73.0189 -65.5148 8.4429 4.5051 1.2671

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