GENERAL INFO

Title: 000062210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 F 4 N 3 O 4
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: -1939.53166489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4154 -0.3750 -0.7816 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9637 -186.2616 -167.3453 -7.3573 6.9598 -10.3399

JOB |

Energies

Energy Value Units
SCF Done: -1939.53172188 Eh
Zero-point correction 0.265403 Eh
Thermal correction to Energy 0.291343 Eh
Thermal correction to Enthalpy 0.292287 Eh
Thermal correction to Gibbs Free Energy 0.206356 Eh
Sum of electronic and zero-point Energies -1939.266318 Eh
Sum of electronic and thermal Energies -1939.240379 Eh
Sum of electronic and thermal Enthalpies -1939.239435 Eh
Sum of electronic and thermal Free Energies -1939.325366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3399 -1.2542 -0.0093 5.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5970 -186.7858 -162.5242 8.8239 7.2168 8.9732

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