GENERAL INFO

Title: 000022633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 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: -1528.02715078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6324 -2.6903 1.4395 5.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7677 -141.0269 -148.2443 0.1456 1.5628 2.0546

JOB |

Energies

Energy Value Units
SCF Done: -1528.02714292 Eh
Zero-point correction 0.319015 Eh
Thermal correction to Energy 0.341530 Eh
Thermal correction to Enthalpy 0.342475 Eh
Thermal correction to Gibbs Free Energy 0.265636 Eh
Sum of electronic and zero-point Energies -1527.708128 Eh
Sum of electronic and thermal Energies -1527.685612 Eh
Sum of electronic and thermal Enthalpies -1527.684668 Eh
Sum of electronic and thermal Free Energies -1527.761507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4354 3.2573 0.6964 5.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9116 -141.8200 -147.6939 -4.9974 1.9359 -2.8039

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