GENERAL INFO

Title: 000169696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102729
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: -687.132456175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1835 0.9378 -1.8985 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5114 -69.7523 -82.6038 -0.9703 -8.5128 6.1657

JOB |

Energies

Energy Value Units
SCF Done: -687.132462617 Eh
Zero-point correction 0.180894 Eh
Thermal correction to Energy 0.194277 Eh
Thermal correction to Enthalpy 0.195221 Eh
Thermal correction to Gibbs Free Energy 0.138964 Eh
Sum of electronic and zero-point Energies -686.951569 Eh
Sum of electronic and thermal Energies -686.938186 Eh
Sum of electronic and thermal Enthalpies -686.937241 Eh
Sum of electronic and thermal Free Energies -686.993499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3046 -0.1674 1.9164 3.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7636 -67.8346 -84.3995 4.0029 8.1355 1.3580

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