GENERAL INFO

Title: 000269029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O
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: -1032.84378132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4393 -4.2848 0.6168 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4680 -83.8756 -93.6752 3.1183 -0.3775 -3.0178

JOB |

Energies

Energy Value Units
SCF Done: -1032.84379537 Eh
Zero-point correction 0.215460 Eh
Thermal correction to Energy 0.229996 Eh
Thermal correction to Enthalpy 0.230940 Eh
Thermal correction to Gibbs Free Energy 0.171273 Eh
Sum of electronic and zero-point Energies -1032.628336 Eh
Sum of electronic and thermal Energies -1032.613799 Eh
Sum of electronic and thermal Enthalpies -1032.612855 Eh
Sum of electronic and thermal Free Energies -1032.672522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5592 4.1457 -0.6884 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7579 -84.0883 -93.5073 -4.5475 0.8849 -3.3441

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