GENERAL INFO

Title: 000242218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146202
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: -1456.20868526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5784 1.6130 0.8773 3.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9669 -142.7086 -152.9197 9.8295 1.4644 1.1359

JOB |

Energies

Energy Value Units
SCF Done: -1456.20866773 Eh
Zero-point correction 0.371116 Eh
Thermal correction to Energy 0.392619 Eh
Thermal correction to Enthalpy 0.393563 Eh
Thermal correction to Gibbs Free Energy 0.318979 Eh
Sum of electronic and zero-point Energies -1455.837552 Eh
Sum of electronic and thermal Energies -1455.816049 Eh
Sum of electronic and thermal Enthalpies -1455.815105 Eh
Sum of electronic and thermal Free Energies -1455.889688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7655 -1.1793 -0.9890 3.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8610 -139.5230 -153.0622 -8.1493 -1.1939 0.9762

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