GENERAL INFO

Title: 000151166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1343.33539356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9707 0.1803 -0.3068 1.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1284 -114.3773 -125.1851 6.9125 0.0171 3.9197

JOB |

Energies

Energy Value Units
SCF Done: -1343.33540664 Eh
Zero-point correction 0.245029 Eh
Thermal correction to Energy 0.262828 Eh
Thermal correction to Enthalpy 0.263772 Eh
Thermal correction to Gibbs Free Energy 0.197679 Eh
Sum of electronic and zero-point Energies -1343.090378 Eh
Sum of electronic and thermal Energies -1343.072578 Eh
Sum of electronic and thermal Enthalpies -1343.071634 Eh
Sum of electronic and thermal Free Energies -1343.137727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0009 -0.0916 0.2414 1.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5644 -113.2066 -124.6014 -8.1525 1.1549 4.0486

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