GENERAL INFO

Title: 000232769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2O2
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: -1222.16523076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1696 0.9720 0.0047 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3453 -105.4101 -114.2929 -2.9464 -0.0160 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1222.16522782 Eh
Zero-point correction 0.237791 Eh
Thermal correction to Energy 0.253640 Eh
Thermal correction to Enthalpy 0.254584 Eh
Thermal correction to Gibbs Free Energy 0.192925 Eh
Sum of electronic and zero-point Energies -1221.927436 Eh
Sum of electronic and thermal Energies -1221.911588 Eh
Sum of electronic and thermal Enthalpies -1221.910644 Eh
Sum of electronic and thermal Free Energies -1221.972303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9944 1.5425 0.0005 4.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8792 -107.0043 -114.2929 5.1516 0.0051 -0.0004

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