GENERAL INFO

Title: 000012031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6717
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: -687.131798940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 -1.5671 -1.4131 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9667 -72.2140 -82.8187 6.9965 1.3224 -3.4909

JOB |

Energies

Energy Value Units
SCF Done: -687.131795258 Eh
Zero-point correction 0.181532 Eh
Thermal correction to Energy 0.194602 Eh
Thermal correction to Enthalpy 0.195547 Eh
Thermal correction to Gibbs Free Energy 0.139334 Eh
Sum of electronic and zero-point Energies -686.950264 Eh
Sum of electronic and thermal Energies -686.937193 Eh
Sum of electronic and thermal Enthalpies -686.936249 Eh
Sum of electronic and thermal Free Energies -686.992461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6694 -1.5894 1.4297 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5559 -72.4422 -82.9091 -6.8205 0.9469 3.8925

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