GENERAL INFO

Title: 000183587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -1649.16021846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5568 -3.9389 5.3010 6.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7338 -156.6422 -174.8472 4.3857 -17.6049 -5.4785

JOB |

Energies

Energy Value Units
SCF Done: -1649.16025160 Eh
Zero-point correction 0.329037 Eh
Thermal correction to Energy 0.352756 Eh
Thermal correction to Enthalpy 0.353700 Eh
Thermal correction to Gibbs Free Energy 0.271684 Eh
Sum of electronic and zero-point Energies -1648.831215 Eh
Sum of electronic and thermal Energies -1648.807496 Eh
Sum of electronic and thermal Enthalpies -1648.806552 Eh
Sum of electronic and thermal Free Energies -1648.888567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4410 -6.2524 -2.2069 6.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2446 -153.9721 -172.0104 -13.9927 -13.8587 -4.1842

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