GENERAL INFO

Title: 000236733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.94005112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6412 0.9680 0.0024 1.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2545 -94.3544 -98.0501 -8.5088 -0.0275 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1436.94004162 Eh
Zero-point correction 0.189409 Eh
Thermal correction to Energy 0.203123 Eh
Thermal correction to Enthalpy 0.204067 Eh
Thermal correction to Gibbs Free Energy 0.146970 Eh
Sum of electronic and zero-point Energies -1436.750633 Eh
Sum of electronic and thermal Energies -1436.736919 Eh
Sum of electronic and thermal Enthalpies -1436.735975 Eh
Sum of electronic and thermal Free Energies -1436.793072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6575 -0.9395 -0.0001 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7583 -94.4710 -98.0501 8.3119 0.0014 0.0012

Report data Creative Commons License
This HTML file Creative Commons License