GENERAL INFO

Title: 000092202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60173
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: -687.098727601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6474 4.4731 -0.0235 5.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9346 -79.1525 -84.8891 -6.4351 0.2654 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -687.098729649 Eh
Zero-point correction 0.179643 Eh
Thermal correction to Energy 0.193533 Eh
Thermal correction to Enthalpy 0.194477 Eh
Thermal correction to Gibbs Free Energy 0.138043 Eh
Sum of electronic and zero-point Energies -686.919086 Eh
Sum of electronic and thermal Energies -686.905197 Eh
Sum of electronic and thermal Enthalpies -686.904253 Eh
Sum of electronic and thermal Free Energies -686.960686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6367 -4.4795 0.0043 5.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6218 -79.2984 -84.8920 -6.7214 0.0086 -0.0033

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