GENERAL INFO

Title: 000110727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -728.772771701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.5883 -0.0067 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8311 -97.0921 -85.6277 0.0077 3.6835 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -728.772776433 Eh
Zero-point correction 0.254189 Eh
Thermal correction to Energy 0.267941 Eh
Thermal correction to Enthalpy 0.268885 Eh
Thermal correction to Gibbs Free Energy 0.211380 Eh
Sum of electronic and zero-point Energies -728.518587 Eh
Sum of electronic and thermal Energies -728.504835 Eh
Sum of electronic and thermal Enthalpies -728.503891 Eh
Sum of electronic and thermal Free Energies -728.561396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -3.5883 -0.0002 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6324 -97.0786 -85.8269 -0.0023 -3.6563 -0.0025

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