GENERAL INFO

Title: 000231269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140221
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: -1477.60624712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2679 -0.4084 1.1147 2.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0613 -113.0684 -102.3546 -3.9866 2.4504 10.7538

JOB |

Energies

Energy Value Units
SCF Done: -1477.60627381 Eh
Zero-point correction 0.255311 Eh
Thermal correction to Energy 0.272838 Eh
Thermal correction to Enthalpy 0.273782 Eh
Thermal correction to Gibbs Free Energy 0.205512 Eh
Sum of electronic and zero-point Energies -1477.350963 Eh
Sum of electronic and thermal Energies -1477.333436 Eh
Sum of electronic and thermal Enthalpies -1477.332492 Eh
Sum of electronic and thermal Free Energies -1477.400761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3464 0.7337 0.7125 2.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1255 -119.2383 -96.0150 -5.9664 -0.2577 -2.7141

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