GENERAL INFO

Title: 000114135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1495.76608348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3533 0.4050 1.0368 2.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3074 -151.2030 -136.2748 17.6947 5.0176 -2.6211

JOB |

Energies

Energy Value Units
SCF Done: -1495.76602798 Eh
Zero-point correction 0.282015 Eh
Thermal correction to Energy 0.304109 Eh
Thermal correction to Enthalpy 0.305053 Eh
Thermal correction to Gibbs Free Energy 0.228010 Eh
Sum of electronic and zero-point Energies -1495.484013 Eh
Sum of electronic and thermal Energies -1495.461919 Eh
Sum of electronic and thermal Enthalpies -1495.460975 Eh
Sum of electronic and thermal Free Energies -1495.538018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2593 -1.0074 0.8098 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4764 -143.9063 -135.9820 22.5060 -1.9978 1.4394

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