GENERAL INFO

Title: 000038668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 F 1 N 2 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: -1549.82736935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1099 -5.5301 -6.2322 8.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4058 -164.0076 -138.0058 -9.8435 -1.2009 -2.1419

JOB |

Energies

Energy Value Units
SCF Done: -1549.82733441 Eh
Zero-point correction 0.277031 Eh
Thermal correction to Energy 0.298623 Eh
Thermal correction to Enthalpy 0.299567 Eh
Thermal correction to Gibbs Free Energy 0.225108 Eh
Sum of electronic and zero-point Energies -1549.550304 Eh
Sum of electronic and thermal Energies -1549.528712 Eh
Sum of electronic and thermal Enthalpies -1549.527768 Eh
Sum of electronic and thermal Free Energies -1549.602226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7026 4.9367 6.8273 8.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1532 -163.8733 -138.1402 12.0546 2.6619 -6.0467

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