GENERAL INFO

Title: 000179983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 F 3 N 2 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: -1786.49675982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8022 1.5032 -0.1326 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1093 -157.6996 -159.6306 -11.8178 1.1720 4.5253

JOB |

Energies

Energy Value Units
SCF Done: -1786.49679483 Eh
Zero-point correction 0.279673 Eh
Thermal correction to Energy 0.305084 Eh
Thermal correction to Enthalpy 0.306028 Eh
Thermal correction to Gibbs Free Energy 0.220743 Eh
Sum of electronic and zero-point Energies -1786.217122 Eh
Sum of electronic and thermal Energies -1786.191711 Eh
Sum of electronic and thermal Enthalpies -1786.190767 Eh
Sum of electronic and thermal Free Energies -1786.276052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7828 1.4802 0.3401 1.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2178 -156.0581 -161.0515 11.9180 2.4489 -4.1310

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