GENERAL INFO

Title: 000266588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165792
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: -687.083197262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7478 1.3342 -0.8292 1.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1026 -84.8195 -77.1441 -5.8942 -0.1267 2.7603

JOB |

Energies

Energy Value Units
SCF Done: -687.083158773 Eh
Zero-point correction 0.181490 Eh
Thermal correction to Energy 0.194490 Eh
Thermal correction to Enthalpy 0.195434 Eh
Thermal correction to Gibbs Free Energy 0.139233 Eh
Sum of electronic and zero-point Energies -686.901668 Eh
Sum of electronic and thermal Energies -686.888669 Eh
Sum of electronic and thermal Enthalpies -686.887724 Eh
Sum of electronic and thermal Free Energies -686.943926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6624 1.1950 1.0775 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7300 -83.2051 -77.9999 6.3609 1.4690 -3.3728

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