GENERAL INFO

Title: 000092126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60207
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: -687.098990899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0003 3.9029 -1.0675 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1138 -82.4680 -84.5112 2.9102 -2.0062 -0.9609

JOB |

Energies

Energy Value Units
SCF Done: -687.098994240 Eh
Zero-point correction 0.180443 Eh
Thermal correction to Energy 0.193929 Eh
Thermal correction to Enthalpy 0.194873 Eh
Thermal correction to Gibbs Free Energy 0.139549 Eh
Sum of electronic and zero-point Energies -686.918551 Eh
Sum of electronic and thermal Energies -686.905065 Eh
Sum of electronic and thermal Enthalpies -686.904121 Eh
Sum of electronic and thermal Free Energies -686.959445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9450 -4.1130 0.0083 6.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4857 -81.5459 -84.8974 3.6972 0.0268 0.0433

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