GENERAL INFO

Title: 000020311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14944
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: -728.692730440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6114 0.0420 -3.0671 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3812 -83.0881 -87.7234 -0.0138 0.8316 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -728.692726394 Eh
Zero-point correction 0.251261 Eh
Thermal correction to Energy 0.267111 Eh
Thermal correction to Enthalpy 0.268055 Eh
Thermal correction to Gibbs Free Energy 0.208417 Eh
Sum of electronic and zero-point Energies -728.441465 Eh
Sum of electronic and thermal Energies -728.425615 Eh
Sum of electronic and thermal Enthalpies -728.424671 Eh
Sum of electronic and thermal Free Energies -728.484309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6438 -0.0211 3.0501 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1043 -83.0881 -88.2404 -0.0102 -0.8500 0.0151

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