GENERAL INFO

Title: 000278355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4
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: -572.969141190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0717 4.2177 -0.3816 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2990 -72.4529 -65.7953 0.7691 3.9404 -5.8359

JOB |

Energies

Energy Value Units
SCF Done: -572.969142555 Eh
Zero-point correction 0.163684 Eh
Thermal correction to Energy 0.174825 Eh
Thermal correction to Enthalpy 0.175769 Eh
Thermal correction to Gibbs Free Energy 0.126547 Eh
Sum of electronic and zero-point Energies -572.805459 Eh
Sum of electronic and thermal Energies -572.794317 Eh
Sum of electronic and thermal Enthalpies -572.793373 Eh
Sum of electronic and thermal Free Energies -572.842595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1044 -3.1805 2.7833 4.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5006 -76.7820 -63.6958 -1.4302 -1.3635 2.0268

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