GENERAL INFO

Title: 000244734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O
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: -1261.11428932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 -4.0740 -1.3388 4.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3474 -113.0744 -119.4009 -2.2536 -0.2768 -9.4699

JOB |

Energies

Energy Value Units
SCF Done: -1261.11432199 Eh
Zero-point correction 0.250417 Eh
Thermal correction to Energy 0.267455 Eh
Thermal correction to Enthalpy 0.268400 Eh
Thermal correction to Gibbs Free Energy 0.202736 Eh
Sum of electronic and zero-point Energies -1260.863905 Eh
Sum of electronic and thermal Energies -1260.846867 Eh
Sum of electronic and thermal Enthalpies -1260.845922 Eh
Sum of electronic and thermal Free Energies -1260.911586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4472 2.3593 -3.6362 4.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2254 -107.0813 -123.4874 -0.7219 2.2791 -0.9516

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