GENERAL INFO

Title: 000274216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O2
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: -1220.90059874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0112 3.6319 0.7174 5.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4507 -119.1581 -115.2476 20.8825 4.6688 0.8772

JOB |

Energies

Energy Value Units
SCF Done: -1220.90064693 Eh
Zero-point correction 0.211523 Eh
Thermal correction to Energy 0.229229 Eh
Thermal correction to Enthalpy 0.230173 Eh
Thermal correction to Gibbs Free Energy 0.163961 Eh
Sum of electronic and zero-point Energies -1220.689124 Eh
Sum of electronic and thermal Energies -1220.671418 Eh
Sum of electronic and thermal Enthalpies -1220.670474 Eh
Sum of electronic and thermal Free Energies -1220.736686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9633 3.7534 -0.0116 5.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0688 -116.7666 -115.6660 -22.0750 -0.0427 0.0512

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