GENERAL INFO

Title: 000003400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 F 1 N 2 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: -1476.82225647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9769 3.1938 -3.6111 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1376 -163.8346 -141.8678 10.5705 4.1544 6.4251

JOB |

Energies

Energy Value Units
SCF Done: -1476.82227764 Eh
Zero-point correction 0.303696 Eh
Thermal correction to Energy 0.324479 Eh
Thermal correction to Enthalpy 0.325424 Eh
Thermal correction to Gibbs Free Energy 0.251880 Eh
Sum of electronic and zero-point Energies -1476.518582 Eh
Sum of electronic and thermal Energies -1476.497798 Eh
Sum of electronic and thermal Enthalpies -1476.496854 Eh
Sum of electronic and thermal Free Energies -1476.570398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6792 3.0818 3.7734 4.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4064 -161.3599 -142.4877 -14.2033 2.7261 -9.2077

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