GENERAL INFO

Title: 000091642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 3 N 1 O 5
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: -1765.78665812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 -0.5633 -2.5567 2.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7099 -136.1817 -152.7456 -5.0336 2.9460 -5.1272

JOB |

Energies

Energy Value Units
SCF Done: -1765.78661041 Eh
Zero-point correction 0.216384 Eh
Thermal correction to Energy 0.238640 Eh
Thermal correction to Enthalpy 0.239584 Eh
Thermal correction to Gibbs Free Energy 0.161170 Eh
Sum of electronic and zero-point Energies -1765.570227 Eh
Sum of electronic and thermal Energies -1765.547970 Eh
Sum of electronic and thermal Enthalpies -1765.547026 Eh
Sum of electronic and thermal Free Energies -1765.625440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 -0.0671 -2.6256 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2685 -136.6452 -153.5096 -10.9195 3.5728 -1.9618

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