GENERAL INFO

Title: 000231270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl2NO2
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: -1477.61179255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6196 -0.1218 1.0034 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3343 -113.8665 -98.4234 -8.7768 1.9404 7.0994

JOB |

Energies

Energy Value Units
SCF Done: -1477.61179817 Eh
Zero-point correction 0.254341 Eh
Thermal correction to Energy 0.271966 Eh
Thermal correction to Enthalpy 0.272910 Eh
Thermal correction to Gibbs Free Energy 0.205251 Eh
Sum of electronic and zero-point Energies -1477.357457 Eh
Sum of electronic and thermal Energies -1477.339832 Eh
Sum of electronic and thermal Enthalpies -1477.338888 Eh
Sum of electronic and thermal Free Energies -1477.406547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6712 -0.2189 0.8378 2.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8162 -111.5576 -97.6965 -11.1949 -1.9250 -5.6613

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