GENERAL INFO

Title: 000158434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 F 1 N 1 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: -1533.74712627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1204 4.5165 -0.0640 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2330 -142.5117 -148.6891 1.1000 0.4969 -7.0054

JOB |

Energies

Energy Value Units
SCF Done: -1533.74710695 Eh
Zero-point correction 0.286379 Eh
Thermal correction to Energy 0.308997 Eh
Thermal correction to Enthalpy 0.309941 Eh
Thermal correction to Gibbs Free Energy 0.232942 Eh
Sum of electronic and zero-point Energies -1533.460728 Eh
Sum of electronic and thermal Energies -1533.438110 Eh
Sum of electronic and thermal Enthalpies -1533.437166 Eh
Sum of electronic and thermal Free Energies -1533.514165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6917 4.0621 -0.0649 5.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0899 -140.4873 -148.8962 -1.7728 1.2402 7.2990

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