GENERAL INFO

Title: 000280872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17ClN2O
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: -1491.85157597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7662 -1.8970 -0.3621 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9807 -149.7618 -155.1282 1.8499 -3.1290 9.4086

JOB |

Energies

Energy Value Units
SCF Done: -1491.85159940 Eh
Zero-point correction 0.329117 Eh
Thermal correction to Energy 0.351104 Eh
Thermal correction to Enthalpy 0.352049 Eh
Thermal correction to Gibbs Free Energy 0.275108 Eh
Sum of electronic and zero-point Energies -1491.522483 Eh
Sum of electronic and thermal Energies -1491.500495 Eh
Sum of electronic and thermal Enthalpies -1491.499551 Eh
Sum of electronic and thermal Free Energies -1491.576491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9703 1.8375 0.0343 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5931 -145.5548 -158.6856 0.6666 3.8772 -7.2643

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