GENERAL INFO

Title: 000094716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.381621359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3203 -0.4677 -1.1609 1.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3848 -74.5534 -94.6942 1.2473 -2.8128 3.0322

JOB |

Energies

Energy Value Units
SCF Done: -726.381578130 Eh
Zero-point correction 0.208116 Eh
Thermal correction to Energy 0.222916 Eh
Thermal correction to Enthalpy 0.223860 Eh
Thermal correction to Gibbs Free Energy 0.164598 Eh
Sum of electronic and zero-point Energies -726.173463 Eh
Sum of electronic and thermal Energies -726.158662 Eh
Sum of electronic and thermal Enthalpies -726.157718 Eh
Sum of electronic and thermal Free Energies -726.216981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3374 -0.5361 -1.1103 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8202 -74.2096 -94.9253 1.0227 -2.5175 1.0718

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