GENERAL INFO

Title: 000206179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124260
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: -687.098682670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4342 8.9949 0.8358 9.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9331 -95.7827 -79.7372 -3.7893 -3.4727 -0.8962

JOB |

Energies

Energy Value Units
SCF Done: -687.098677680 Eh
Zero-point correction 0.180432 Eh
Thermal correction to Energy 0.192593 Eh
Thermal correction to Enthalpy 0.193537 Eh
Thermal correction to Gibbs Free Energy 0.142033 Eh
Sum of electronic and zero-point Energies -686.918246 Eh
Sum of electronic and thermal Energies -686.906085 Eh
Sum of electronic and thermal Enthalpies -686.905140 Eh
Sum of electronic and thermal Free Energies -686.956645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3277 -9.0476 0.5050 9.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6569 -97.1137 -79.6596 -3.3624 3.2705 0.1699

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