GENERAL INFO

Title: 000249518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O6
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: -879.023290063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6360 -0.3387 0.0811 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5449 -95.7021 -100.4424 -1.0135 -0.4977 -8.4596

JOB |

Energies

Energy Value Units
SCF Done: -879.023232799 Eh
Zero-point correction 0.261504 Eh
Thermal correction to Energy 0.279340 Eh
Thermal correction to Enthalpy 0.280284 Eh
Thermal correction to Gibbs Free Energy 0.213337 Eh
Sum of electronic and zero-point Energies -878.761729 Eh
Sum of electronic and thermal Energies -878.743893 Eh
Sum of electronic and thermal Enthalpies -878.742948 Eh
Sum of electronic and thermal Free Energies -878.809896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6528 0.0262 -0.0055 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7360 -94.8724 -101.3594 0.0498 0.1095 -8.1630

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