GENERAL INFO

Title: 000083808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 3 O 2
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: -1087.09536880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5439 -0.2883 0.9130 4.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3761 -102.9592 -87.4088 -0.6055 -0.3827 2.5850

JOB |

Energies

Energy Value Units
SCF Done: -1087.09530144 Eh
Zero-point correction 0.224610 Eh
Thermal correction to Energy 0.238846 Eh
Thermal correction to Enthalpy 0.239790 Eh
Thermal correction to Gibbs Free Energy 0.178892 Eh
Sum of electronic and zero-point Energies -1086.870691 Eh
Sum of electronic and thermal Energies -1086.856455 Eh
Sum of electronic and thermal Enthalpies -1086.855511 Eh
Sum of electronic and thermal Free Energies -1086.916409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5696 0.1345 0.8173 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9654 -103.2592 -87.0321 -0.7362 0.7754 -0.3471

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