GENERAL INFO

Title: 000226294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.143902723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2987 0.6923 1.4991 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8612 -70.1175 -87.1855 -0.5758 4.5913 0.9414

JOB |

Energies

Energy Value Units
SCF Done: -687.143875402 Eh
Zero-point correction 0.181832 Eh
Thermal correction to Energy 0.194829 Eh
Thermal correction to Enthalpy 0.195773 Eh
Thermal correction to Gibbs Free Energy 0.140109 Eh
Sum of electronic and zero-point Energies -686.962043 Eh
Sum of electronic and thermal Energies -686.949047 Eh
Sum of electronic and thermal Enthalpies -686.948102 Eh
Sum of electronic and thermal Free Energies -687.003767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 -0.9067 1.5522 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1119 -70.0019 -87.2673 -0.2846 -4.0373 -0.5595

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