GENERAL INFO

Title: 000097808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -571.755637915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1679 -6.1488 0.6934 6.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9432 -66.4636 -67.9802 -11.5087 -5.1882 -0.4262

JOB |

Energies

Energy Value Units
SCF Done: -571.755652010 Eh
Zero-point correction 0.140753 Eh
Thermal correction to Energy 0.151576 Eh
Thermal correction to Enthalpy 0.152520 Eh
Thermal correction to Gibbs Free Energy 0.102832 Eh
Sum of electronic and zero-point Energies -571.614899 Eh
Sum of electronic and thermal Energies -571.604076 Eh
Sum of electronic and thermal Enthalpies -571.603132 Eh
Sum of electronic and thermal Free Energies -571.652820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 5.9864 -1.5562 6.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5656 -67.1739 -67.7311 12.7464 3.6547 0.0540

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