GENERAL INFO

Title: 000044084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 1 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: -865.938249637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4868 0.6746 -1.1381 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5558 -107.8222 -95.6340 -9.7233 -4.1668 -0.4440

JOB |

Energies

Energy Value Units
SCF Done: -865.938247026 Eh
Zero-point correction 0.250713 Eh
Thermal correction to Energy 0.268451 Eh
Thermal correction to Enthalpy 0.269396 Eh
Thermal correction to Gibbs Free Energy 0.202600 Eh
Sum of electronic and zero-point Energies -865.687534 Eh
Sum of electronic and thermal Energies -865.669796 Eh
Sum of electronic and thermal Enthalpies -865.668851 Eh
Sum of electronic and thermal Free Energies -865.735647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4739 0.6457 1.1714 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9755 -107.6868 -95.6218 10.2187 -3.4130 -0.0188

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