GENERAL INFO

Title: 000237286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15Cl2NO3
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: -1551.56949808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5315 0.2504 0.1680 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8946 -101.1600 -109.8232 8.0811 -1.8213 6.2062

JOB |

Energies

Energy Value Units
SCF Done: -1551.56945460 Eh
Zero-point correction 0.234053 Eh
Thermal correction to Energy 0.252172 Eh
Thermal correction to Enthalpy 0.253116 Eh
Thermal correction to Gibbs Free Energy 0.185156 Eh
Sum of electronic and zero-point Energies -1551.335401 Eh
Sum of electronic and thermal Energies -1551.317283 Eh
Sum of electronic and thermal Enthalpies -1551.316338 Eh
Sum of electronic and thermal Free Energies -1551.384299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4392 -0.4475 0.5900 2.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5413 -101.1803 -109.9618 8.6054 4.5610 -3.6991

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