GENERAL INFO

Title: 000033746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1566.06104460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7110 1.0486 -4.9777 5.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7803 -155.0289 -163.1431 -17.6955 14.5199 7.4889

JOB |

Energies

Energy Value Units
SCF Done: -1566.06102398 Eh
Zero-point correction 0.325547 Eh
Thermal correction to Energy 0.348337 Eh
Thermal correction to Enthalpy 0.349281 Eh
Thermal correction to Gibbs Free Energy 0.273240 Eh
Sum of electronic and zero-point Energies -1565.735477 Eh
Sum of electronic and thermal Energies -1565.712687 Eh
Sum of electronic and thermal Enthalpies -1565.711743 Eh
Sum of electronic and thermal Free Energies -1565.787784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9813 0.2178 4.9276 5.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2274 -144.5785 -162.4913 14.4571 16.9782 -2.8838

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