GENERAL INFO

Title: 000278046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177260
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: -1297.12159674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9651 -4.8362 -0.0016 6.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4716 -108.5432 -126.2376 8.3274 0.0077 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1297.12162464 Eh
Zero-point correction 0.227841 Eh
Thermal correction to Energy 0.243877 Eh
Thermal correction to Enthalpy 0.244821 Eh
Thermal correction to Gibbs Free Energy 0.183449 Eh
Sum of electronic and zero-point Energies -1296.893783 Eh
Sum of electronic and thermal Energies -1296.877748 Eh
Sum of electronic and thermal Enthalpies -1296.876804 Eh
Sum of electronic and thermal Free Energies -1296.938176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 -5.0006 0.0003 6.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1570 -109.2418 -126.2386 7.3965 -0.0027 -0.0004

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