GENERAL INFO

Title: 000176741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 3 N 3 O 1
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: -1499.74480920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3577 4.0179 -2.2710 5.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0862 -132.3179 -128.5849 -11.3767 9.4367 -3.7848

JOB |

Energies

Energy Value Units
SCF Done: -1499.74481875 Eh
Zero-point correction 0.223503 Eh
Thermal correction to Energy 0.243274 Eh
Thermal correction to Enthalpy 0.244219 Eh
Thermal correction to Gibbs Free Energy 0.171886 Eh
Sum of electronic and zero-point Energies -1499.521316 Eh
Sum of electronic and thermal Energies -1499.501544 Eh
Sum of electronic and thermal Enthalpies -1499.500600 Eh
Sum of electronic and thermal Free Energies -1499.572932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 -4.2721 2.0169 5.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2879 -129.2171 -129.0212 14.2232 -9.1071 -4.7710

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