GENERAL INFO

Title: 000281566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191849
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: -1297.11326767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4829 1.6362 -0.0116 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3793 -126.2693 -126.2006 -28.5146 0.0295 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1297.11317841 Eh
Zero-point correction 0.227142 Eh
Thermal correction to Energy 0.242680 Eh
Thermal correction to Enthalpy 0.243624 Eh
Thermal correction to Gibbs Free Energy 0.183709 Eh
Sum of electronic and zero-point Energies -1296.886036 Eh
Sum of electronic and thermal Energies -1296.870499 Eh
Sum of electronic and thermal Enthalpies -1296.869554 Eh
Sum of electronic and thermal Free Energies -1296.929469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 -1.5528 0.0122 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8092 -122.5260 -126.1986 28.1705 -0.0337 -0.0177

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