GENERAL INFO

Title: 000012045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6705
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: -572.932125837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8522 0.4218 0.0347 0.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3048 -72.0680 -63.8838 -7.1281 -0.3816 -1.6335

JOB |

Energies

Energy Value Units
SCF Done: -572.932101418 Eh
Zero-point correction 0.161178 Eh
Thermal correction to Energy 0.174221 Eh
Thermal correction to Enthalpy 0.175165 Eh
Thermal correction to Gibbs Free Energy 0.120344 Eh
Sum of electronic and zero-point Energies -572.770923 Eh
Sum of electronic and thermal Energies -572.757881 Eh
Sum of electronic and thermal Enthalpies -572.756936 Eh
Sum of electronic and thermal Free Energies -572.811758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8581 0.4116 0.0021 0.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0916 -72.5620 -63.6045 6.7153 -0.0003 0.0054

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