GENERAL INFO

Title: 000146319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 N 2 O 4
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: -1221.41179816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7845 -5.8747 -0.7323 6.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6415 -118.4488 -93.4402 -1.1417 -15.7122 -1.5049

JOB |

Energies

Energy Value Units
SCF Done: -1221.41179046 Eh
Zero-point correction 0.242914 Eh
Thermal correction to Energy 0.261203 Eh
Thermal correction to Enthalpy 0.262147 Eh
Thermal correction to Gibbs Free Energy 0.193327 Eh
Sum of electronic and zero-point Energies -1221.168877 Eh
Sum of electronic and thermal Energies -1221.150587 Eh
Sum of electronic and thermal Enthalpies -1221.149643 Eh
Sum of electronic and thermal Free Energies -1221.218464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6147 -5.0044 -0.3563 6.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7402 -119.3807 -96.9673 2.1228 -16.2636 4.6878

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