GENERAL INFO

Title: 000210196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 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: -1455.05807761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7820 2.7376 -0.3456 3.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4341 -133.2631 -158.8973 15.4803 -1.8336 1.3882

JOB |

Energies

Energy Value Units
SCF Done: -1455.05802467 Eh
Zero-point correction 0.345911 Eh
Thermal correction to Energy 0.368371 Eh
Thermal correction to Enthalpy 0.369315 Eh
Thermal correction to Gibbs Free Energy 0.292017 Eh
Sum of electronic and zero-point Energies -1454.712114 Eh
Sum of electronic and thermal Energies -1454.689653 Eh
Sum of electronic and thermal Enthalpies -1454.688709 Eh
Sum of electronic and thermal Free Energies -1454.766007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6720 2.8196 0.2025 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7977 -134.7794 -157.5620 15.1621 0.9767 5.8264

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