GENERAL INFO

Title: 000024789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 F 1 N 1 O 2
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: -1151.81668331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 -5.2522 -1.5952 5.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5775 -102.4279 -86.7582 7.3097 5.2807 7.8328

JOB |

Energies

Energy Value Units
SCF Done: -1151.81668583 Eh
Zero-point correction 0.194611 Eh
Thermal correction to Energy 0.209531 Eh
Thermal correction to Enthalpy 0.210475 Eh
Thermal correction to Gibbs Free Energy 0.150819 Eh
Sum of electronic and zero-point Energies -1151.622075 Eh
Sum of electronic and thermal Energies -1151.607155 Eh
Sum of electronic and thermal Enthalpies -1151.606211 Eh
Sum of electronic and thermal Free Energies -1151.665867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 5.2776 -1.6679 5.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1095 -103.7876 -86.2240 8.9663 -5.7506 -7.3971

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