GENERAL INFO

Title: 000164193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 1 N 1 O 1
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: -1344.27828827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8541 0.2619 -1.2571 5.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5630 -126.6641 -122.2145 -6.9449 -3.8303 1.7183

JOB |

Energies

Energy Value Units
SCF Done: -1344.27830033 Eh
Zero-point correction 0.253755 Eh
Thermal correction to Energy 0.271547 Eh
Thermal correction to Enthalpy 0.272491 Eh
Thermal correction to Gibbs Free Energy 0.206126 Eh
Sum of electronic and zero-point Energies -1344.024545 Eh
Sum of electronic and thermal Energies -1344.006753 Eh
Sum of electronic and thermal Enthalpies -1344.005809 Eh
Sum of electronic and thermal Free Energies -1344.072175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3059 -2.7450 0.4728 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7555 -125.4141 -123.6341 4.1430 7.7018 0.7661

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