GENERAL INFO

Title: 000181888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105874
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: -687.145446292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7181 0.2343 0.2033 1.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4185 -80.7404 -80.0738 11.4795 -6.5267 3.3066

JOB |

Energies

Energy Value Units
SCF Done: -687.145438597 Eh
Zero-point correction 0.181391 Eh
Thermal correction to Energy 0.194641 Eh
Thermal correction to Enthalpy 0.195585 Eh
Thermal correction to Gibbs Free Energy 0.139788 Eh
Sum of electronic and zero-point Energies -686.964048 Eh
Sum of electronic and thermal Energies -686.950798 Eh
Sum of electronic and thermal Enthalpies -686.949854 Eh
Sum of electronic and thermal Free Energies -687.005650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7230 -0.1894 0.2115 1.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2962 -82.1387 -78.1516 13.0473 3.0610 -2.1628

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