GENERAL INFO

Title: 000274963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O2
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: -1297.12286182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5992 1.1610 0.0000 5.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5025 -120.9856 -126.2683 -31.6741 -0.0284 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1297.12285493 Eh
Zero-point correction 0.227832 Eh
Thermal correction to Energy 0.243894 Eh
Thermal correction to Enthalpy 0.244838 Eh
Thermal correction to Gibbs Free Energy 0.183391 Eh
Sum of electronic and zero-point Energies -1296.895023 Eh
Sum of electronic and thermal Energies -1296.878961 Eh
Sum of electronic and thermal Enthalpies -1296.878017 Eh
Sum of electronic and thermal Free Energies -1296.939464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6355 0.9686 -0.0002 5.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2788 -123.0737 -126.2676 -32.2627 0.0009 0.0000

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