GENERAL INFO

Title: 000154308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -686.988914190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1582 2.7364 2.4954 4.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8077 -70.4576 -88.0489 0.9078 5.9426 -2.3902

JOB |

Energies

Energy Value Units
SCF Done: -686.988917701 Eh
Zero-point correction 0.179912 Eh
Thermal correction to Energy 0.192416 Eh
Thermal correction to Enthalpy 0.193360 Eh
Thermal correction to Gibbs Free Energy 0.141287 Eh
Sum of electronic and zero-point Energies -686.809006 Eh
Sum of electronic and thermal Energies -686.796502 Eh
Sum of electronic and thermal Enthalpies -686.795558 Eh
Sum of electronic and thermal Free Energies -686.847631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0274 2.6692 -2.6718 4.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0475 -70.5239 -88.8306 -0.5503 5.2166 2.0610

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