GENERAL INFO

Title: 000078285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53230
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: -572.926812538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9926 -0.5850 -1.0972 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4767 -61.2227 -67.2057 -2.2322 -4.6739 -3.1389

JOB |

Energies

Energy Value Units
SCF Done: -572.926818876 Eh
Zero-point correction 0.160727 Eh
Thermal correction to Energy 0.173419 Eh
Thermal correction to Enthalpy 0.174363 Eh
Thermal correction to Gibbs Free Energy 0.120070 Eh
Sum of electronic and zero-point Energies -572.766091 Eh
Sum of electronic and thermal Energies -572.753400 Eh
Sum of electronic and thermal Enthalpies -572.752456 Eh
Sum of electronic and thermal Free Energies -572.806749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9062 0.4570 -1.2944 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8743 -60.2694 -68.3952 -0.6957 3.9508 1.8796

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