GENERAL INFO

Title: 000225126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21ClN2O
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: -1456.21262229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8989 -1.5863 -0.0931 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9224 -149.8402 -152.7755 -5.7039 -1.0234 0.9865

JOB |

Energies

Energy Value Units
SCF Done: -1456.21261162 Eh
Zero-point correction 0.370960 Eh
Thermal correction to Energy 0.391566 Eh
Thermal correction to Enthalpy 0.392511 Eh
Thermal correction to Gibbs Free Energy 0.321002 Eh
Sum of electronic and zero-point Energies -1455.841652 Eh
Sum of electronic and thermal Energies -1455.821045 Eh
Sum of electronic and thermal Enthalpies -1455.820101 Eh
Sum of electronic and thermal Free Energies -1455.891609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0236 1.4110 0.2144 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5674 -147.7157 -152.6896 -4.7131 0.8482 -1.8126

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