GENERAL INFO

Title: 000206064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2NO2
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: -1665.48214803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 -1.7399 -0.8086 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1480 -128.2299 -116.9071 -1.7404 4.4515 2.1852

JOB |

Energies

Energy Value Units
SCF Done: -1665.48210308 Eh
Zero-point correction 0.236462 Eh
Thermal correction to Energy 0.255649 Eh
Thermal correction to Enthalpy 0.256593 Eh
Thermal correction to Gibbs Free Energy 0.186092 Eh
Sum of electronic and zero-point Energies -1665.245641 Eh
Sum of electronic and thermal Energies -1665.226454 Eh
Sum of electronic and thermal Enthalpies -1665.225510 Eh
Sum of electronic and thermal Free Energies -1665.296011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0736 0.7078 -1.8252 2.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0459 -125.0393 -119.3329 -4.3181 -1.3773 5.5658

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