GENERAL INFO

Title: 000222209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.149046720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7530 3.8752 1.3268 4.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9648 -107.7526 -113.4250 6.7143 -12.7993 2.4338

JOB |

Energies

Energy Value Units
SCF Done: -955.149065274 Eh
Zero-point correction 0.269614 Eh
Thermal correction to Energy 0.290808 Eh
Thermal correction to Enthalpy 0.291752 Eh
Thermal correction to Gibbs Free Energy 0.216825 Eh
Sum of electronic and zero-point Energies -954.879451 Eh
Sum of electronic and thermal Energies -954.858257 Eh
Sum of electronic and thermal Enthalpies -954.857313 Eh
Sum of electronic and thermal Free Energies -954.932240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6777 3.8792 1.4095 4.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9738 -106.1376 -115.9000 5.5464 -8.7224 4.3110

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