GENERAL INFO

Title: 000190655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1628.35983793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 1.2957 -2.1526 2.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4544 -136.8088 -159.2088 -1.1423 -4.3150 12.5972

JOB |

Energies

Energy Value Units
SCF Done: -1628.35976381 Eh
Zero-point correction 0.333674 Eh
Thermal correction to Energy 0.357199 Eh
Thermal correction to Enthalpy 0.358144 Eh
Thermal correction to Gibbs Free Energy 0.276312 Eh
Sum of electronic and zero-point Energies -1628.026090 Eh
Sum of electronic and thermal Energies -1628.002564 Eh
Sum of electronic and thermal Enthalpies -1628.001620 Eh
Sum of electronic and thermal Free Energies -1628.083452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9681 -0.5899 -2.4356 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2440 -131.3599 -163.9948 -1.8905 3.5460 -5.1089

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