GENERAL INFO

Title: 000044651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 F 1 N 1 O 2
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: -921.024004041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1399 -1.2032 3.6569 4.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4555 -60.7102 -60.5556 0.6153 7.3013 1.4394

JOB |

Energies

Energy Value Units
SCF Done: -921.023974192 Eh
Zero-point correction 0.115213 Eh
Thermal correction to Energy 0.125246 Eh
Thermal correction to Enthalpy 0.126190 Eh
Thermal correction to Gibbs Free Energy 0.076963 Eh
Sum of electronic and zero-point Energies -920.908761 Eh
Sum of electronic and thermal Energies -920.898728 Eh
Sum of electronic and thermal Enthalpies -920.897784 Eh
Sum of electronic and thermal Free Energies -920.947012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0939 0.3798 -3.8685 4.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1641 -60.4195 -60.8747 -3.5889 -7.1007 1.8704

Report data Creative Commons License
This HTML file Creative Commons License