GENERAL INFO

Title: 000290094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182859
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: -955.115364927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4972 0.1372 0.6760 3.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2911 -106.7469 -115.9513 -2.5750 -7.7520 -1.3788

JOB |

Energies

Energy Value Units
SCF Done: -955.115389590 Eh
Zero-point correction 0.270580 Eh
Thermal correction to Energy 0.291169 Eh
Thermal correction to Enthalpy 0.292114 Eh
Thermal correction to Gibbs Free Energy 0.218819 Eh
Sum of electronic and zero-point Energies -954.844810 Eh
Sum of electronic and thermal Energies -954.824220 Eh
Sum of electronic and thermal Enthalpies -954.823276 Eh
Sum of electronic and thermal Free Energies -954.896570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4046 -0.3406 0.9980 3.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0711 -106.3374 -113.8158 -3.7290 10.9921 0.3889

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