GENERAL INFO

Title: 000040520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1574.28035431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8551 -0.7055 1.0632 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7790 -157.6885 -149.1456 -20.6149 5.0062 2.2019

JOB |

Energies

Energy Value Units
SCF Done: -1574.28032986 Eh
Zero-point correction 0.337282 Eh
Thermal correction to Energy 0.362112 Eh
Thermal correction to Enthalpy 0.363056 Eh
Thermal correction to Gibbs Free Energy 0.279175 Eh
Sum of electronic and zero-point Energies -1573.943048 Eh
Sum of electronic and thermal Energies -1573.918218 Eh
Sum of electronic and thermal Enthalpies -1573.917273 Eh
Sum of electronic and thermal Free Energies -1574.001155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9004 -0.8679 0.7834 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8582 -157.7870 -148.9411 -21.1304 1.9155 2.3814

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