GENERAL INFO

Title: 000044977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 F 1 N 2 O 3
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: -1089.52863105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0089 -0.8381 -1.8394 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1669 -85.5672 -78.8781 -2.4067 -3.1266 6.2211

JOB |

Energies

Energy Value Units
SCF Done: -1089.52865086 Eh
Zero-point correction 0.140144 Eh
Thermal correction to Energy 0.153495 Eh
Thermal correction to Enthalpy 0.154439 Eh
Thermal correction to Gibbs Free Energy 0.096536 Eh
Sum of electronic and zero-point Energies -1089.388507 Eh
Sum of electronic and thermal Energies -1089.375156 Eh
Sum of electronic and thermal Enthalpies -1089.374212 Eh
Sum of electronic and thermal Free Energies -1089.432115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1803 0.3028 -1.6096 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3947 -88.8735 -76.2755 0.0398 -3.7993 -2.0622

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