GENERAL INFO

Title: 000163680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 1 N 3 O 1
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: -1050.03110017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 2.7149 1.3686 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0346 -95.0471 -90.8982 14.9091 3.8444 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -1050.03109947 Eh
Zero-point correction 0.223916 Eh
Thermal correction to Energy 0.239410 Eh
Thermal correction to Enthalpy 0.240355 Eh
Thermal correction to Gibbs Free Energy 0.180957 Eh
Sum of electronic and zero-point Energies -1049.807183 Eh
Sum of electronic and thermal Energies -1049.791689 Eh
Sum of electronic and thermal Enthalpies -1049.790745 Eh
Sum of electronic and thermal Free Energies -1049.850143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3886 -2.7206 1.4482 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4073 -94.2247 -91.4605 14.1671 -4.0819 0.4662

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