GENERAL INFO

Title: 000227794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O
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: -1299.23653900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 0.5334 -0.0004 0.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2391 -134.5703 -123.6773 -15.4309 -0.0092 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1299.23652700 Eh
Zero-point correction 0.255528 Eh
Thermal correction to Energy 0.271833 Eh
Thermal correction to Enthalpy 0.272777 Eh
Thermal correction to Gibbs Free Energy 0.210342 Eh
Sum of electronic and zero-point Energies -1298.980999 Eh
Sum of electronic and thermal Energies -1298.964694 Eh
Sum of electronic and thermal Enthalpies -1298.963750 Eh
Sum of electronic and thermal Free Energies -1299.026185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 0.5539 -0.0006 0.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6664 -133.7740 -123.6772 -15.4443 0.0012 0.0126

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