GENERAL INFO

Title: 000200640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 F 1 N 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: -1148.60184283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6901 1.3208 0.3235 3.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5257 -86.0132 -87.5691 0.4013 5.8260 3.1017

JOB |

Energies

Energy Value Units
SCF Done: -1148.60185319 Eh
Zero-point correction 0.154342 Eh
Thermal correction to Energy 0.169090 Eh
Thermal correction to Enthalpy 0.170035 Eh
Thermal correction to Gibbs Free Energy 0.109862 Eh
Sum of electronic and zero-point Energies -1148.447511 Eh
Sum of electronic and thermal Energies -1148.432763 Eh
Sum of electronic and thermal Enthalpies -1148.431819 Eh
Sum of electronic and thermal Free Energies -1148.491992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6577 -1.0128 1.0304 3.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1333 -89.7184 -83.9414 -2.7607 -5.3548 -1.9878

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