GENERAL INFO

Title: 000176755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1537.75842168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5382 -4.3565 4.2534 6.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3146 -138.6965 -134.6320 -1.1244 1.5652 -1.1809

JOB |

Energies

Energy Value Units
SCF Done: -1537.75845280 Eh
Zero-point correction 0.229062 Eh
Thermal correction to Energy 0.249076 Eh
Thermal correction to Enthalpy 0.250020 Eh
Thermal correction to Gibbs Free Energy 0.177221 Eh
Sum of electronic and zero-point Energies -1537.529390 Eh
Sum of electronic and thermal Energies -1537.509377 Eh
Sum of electronic and thermal Enthalpies -1537.508433 Eh
Sum of electronic and thermal Free Energies -1537.581231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8400 5.6784 1.9516 6.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5441 -134.6239 -136.1658 -1.4895 -1.9029 2.8871

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