GENERAL INFO

Title: 000209783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 1 O 2
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: -1627.43070149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 -3.4629 -1.0197 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8251 -119.3325 -113.2714 -6.5521 2.0184 -5.7879

JOB |

Energies

Energy Value Units
SCF Done: -1627.43067524 Eh
Zero-point correction 0.235876 Eh
Thermal correction to Energy 0.251780 Eh
Thermal correction to Enthalpy 0.252725 Eh
Thermal correction to Gibbs Free Energy 0.191227 Eh
Sum of electronic and zero-point Energies -1627.194800 Eh
Sum of electronic and thermal Energies -1627.178895 Eh
Sum of electronic and thermal Enthalpies -1627.177951 Eh
Sum of electronic and thermal Free Energies -1627.239449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0740 -3.6063 0.1359 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1226 -121.3199 -110.4374 7.2554 0.4485 3.8874

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