GENERAL INFO

Title: 000111025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88693
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: -728.707065470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9067 -2.2465 0.5925 2.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3358 -82.5837 -95.6983 -2.1287 -3.3397 -3.3197

JOB |

Energies

Energy Value Units
SCF Done: -728.707079918 Eh
Zero-point correction 0.249893 Eh
Thermal correction to Energy 0.267349 Eh
Thermal correction to Enthalpy 0.268293 Eh
Thermal correction to Gibbs Free Energy 0.202268 Eh
Sum of electronic and zero-point Energies -728.457187 Eh
Sum of electronic and thermal Energies -728.439731 Eh
Sum of electronic and thermal Enthalpies -728.438787 Eh
Sum of electronic and thermal Free Energies -728.504812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 1.4604 -0.7169 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7331 -84.8451 -94.0668 -0.1630 2.1086 -6.0384

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