GENERAL INFO

Title: 000172391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 F 1 N 3 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: -1373.43132920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9505 -5.7680 1.1015 6.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2383 -120.2375 -116.4504 4.6412 1.5902 -8.6102

JOB |

Energies

Energy Value Units
SCF Done: -1373.43138758 Eh
Zero-point correction 0.208291 Eh
Thermal correction to Energy 0.225725 Eh
Thermal correction to Enthalpy 0.226669 Eh
Thermal correction to Gibbs Free Energy 0.162655 Eh
Sum of electronic and zero-point Energies -1373.223097 Eh
Sum of electronic and thermal Energies -1373.205663 Eh
Sum of electronic and thermal Enthalpies -1373.204719 Eh
Sum of electronic and thermal Free Energies -1373.268733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 6.1052 1.9672 6.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5128 -124.6631 -114.1931 -7.1611 0.1987 7.1650

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