GENERAL INFO

Title: 000085143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54461
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: -572.942925953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4350 0.3439 0.0009 1.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3665 -75.2657 -64.0444 3.9969 -0.0116 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -572.942926845 Eh
Zero-point correction 0.162163 Eh
Thermal correction to Energy 0.174621 Eh
Thermal correction to Enthalpy 0.175565 Eh
Thermal correction to Gibbs Free Energy 0.120419 Eh
Sum of electronic and zero-point Energies -572.780764 Eh
Sum of electronic and thermal Energies -572.768306 Eh
Sum of electronic and thermal Enthalpies -572.767362 Eh
Sum of electronic and thermal Free Energies -572.822508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4363 -0.3385 0.0010 1.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6345 -75.3002 -64.0444 3.8384 0.0076 -0.0033

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