GENERAL INFO

Title: 000053910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 F 3 N 2 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: -1448.05798411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8277 -5.2583 -1.3009 6.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5385 -129.4546 -126.2798 6.6219 0.7685 -2.5029

JOB |

Energies

Energy Value Units
SCF Done: -1448.05792941 Eh
Zero-point correction 0.272746 Eh
Thermal correction to Energy 0.292144 Eh
Thermal correction to Enthalpy 0.293088 Eh
Thermal correction to Gibbs Free Energy 0.223181 Eh
Sum of electronic and zero-point Energies -1447.785183 Eh
Sum of electronic and thermal Energies -1447.765786 Eh
Sum of electronic and thermal Enthalpies -1447.764842 Eh
Sum of electronic and thermal Free Energies -1447.834748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8509 5.3559 -0.7226 6.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7894 -131.4984 -125.8575 7.3704 -0.6196 2.1932

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