GENERAL INFO

Title: 000210195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122509
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: -1455.05820682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6736 0.6590 -0.7016 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7133 -133.1008 -159.5698 -1.4912 -3.2194 -2.2880

JOB |

Energies

Energy Value Units
SCF Done: -1455.05815244 Eh
Zero-point correction 0.345987 Eh
Thermal correction to Energy 0.368400 Eh
Thermal correction to Enthalpy 0.369344 Eh
Thermal correction to Gibbs Free Energy 0.292381 Eh
Sum of electronic and zero-point Energies -1454.712166 Eh
Sum of electronic and thermal Energies -1454.689753 Eh
Sum of electronic and thermal Enthalpies -1454.688808 Eh
Sum of electronic and thermal Free Energies -1454.765771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5905 1.0314 -0.3630 1.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6852 -133.7381 -158.5158 2.6282 -2.8189 4.1808

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