GENERAL INFO

Title: 000107917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 1 N 3 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: -1491.67440980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6952 -1.5348 -0.9293 1.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2207 -156.0880 -141.0140 -0.2395 12.2781 5.3113

JOB |

Energies

Energy Value Units
SCF Done: -1491.67441704 Eh
Zero-point correction 0.270699 Eh
Thermal correction to Energy 0.290338 Eh
Thermal correction to Enthalpy 0.291282 Eh
Thermal correction to Gibbs Free Energy 0.221822 Eh
Sum of electronic and zero-point Energies -1491.403718 Eh
Sum of electronic and thermal Energies -1491.384079 Eh
Sum of electronic and thermal Enthalpies -1491.383135 Eh
Sum of electronic and thermal Free Energies -1491.452595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7049 1.3936 1.1246 1.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1665 -157.7159 -139.1009 2.6997 -12.4455 2.7172

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