GENERAL INFO

Title: 000158652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1418.45301217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4962 -2.2642 -0.8300 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1062 -131.1168 -131.6151 -3.1569 -6.5163 -4.3744

JOB |

Energies

Energy Value Units
SCF Done: -1418.45301307 Eh
Zero-point correction 0.249792 Eh
Thermal correction to Energy 0.269050 Eh
Thermal correction to Enthalpy 0.269995 Eh
Thermal correction to Gibbs Free Energy 0.201026 Eh
Sum of electronic and zero-point Energies -1418.203221 Eh
Sum of electronic and thermal Energies -1418.183963 Eh
Sum of electronic and thermal Enthalpies -1418.183018 Eh
Sum of electronic and thermal Free Energies -1418.251987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5045 2.2134 -0.9272 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0283 -130.8627 -132.1166 -2.5680 6.2719 4.5009

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