GENERAL INFO

Title: 000186097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 2 O 3
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: -1145.06789795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5576 0.9629 0.6250 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4994 -111.0300 -96.5205 2.5865 -5.8252 -7.9434

JOB |

Energies

Energy Value Units
SCF Done: -1145.06784747 Eh
Zero-point correction 0.216371 Eh
Thermal correction to Energy 0.232327 Eh
Thermal correction to Enthalpy 0.233271 Eh
Thermal correction to Gibbs Free Energy 0.172675 Eh
Sum of electronic and zero-point Energies -1144.851477 Eh
Sum of electronic and thermal Energies -1144.835521 Eh
Sum of electronic and thermal Enthalpies -1144.834576 Eh
Sum of electronic and thermal Free Energies -1144.895173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4354 -1.3593 -0.2826 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0634 -113.0593 -93.0793 -4.5675 5.9816 -3.5858

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