GENERAL INFO

Title: 000156634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 7
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: -952.974468691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1063 -0.7826 0.5883 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5716 -121.9307 -104.5151 0.5051 -7.1888 1.8288

JOB |

Energies

Energy Value Units
SCF Done: -952.974514824 Eh
Zero-point correction 0.243436 Eh
Thermal correction to Energy 0.261296 Eh
Thermal correction to Enthalpy 0.262240 Eh
Thermal correction to Gibbs Free Energy 0.198491 Eh
Sum of electronic and zero-point Energies -952.731079 Eh
Sum of electronic and thermal Energies -952.713219 Eh
Sum of electronic and thermal Enthalpies -952.712275 Eh
Sum of electronic and thermal Free Energies -952.776024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1469 0.7486 -0.4747 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0305 -122.2415 -104.7102 0.0002 6.8823 0.8151

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