GENERAL INFO

Title: 000097189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1279.76716756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8241 1.9657 0.7822 4.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1935 -112.5317 -133.3540 -2.0020 3.1043 -0.2392

JOB |

Energies

Energy Value Units
SCF Done: -1279.76716480 Eh
Zero-point correction 0.295770 Eh
Thermal correction to Energy 0.315651 Eh
Thermal correction to Enthalpy 0.316596 Eh
Thermal correction to Gibbs Free Energy 0.243934 Eh
Sum of electronic and zero-point Energies -1279.471395 Eh
Sum of electronic and thermal Energies -1279.451513 Eh
Sum of electronic and thermal Enthalpies -1279.450569 Eh
Sum of electronic and thermal Free Energies -1279.523231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1679 -1.2329 0.4575 4.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0087 -112.3654 -133.5518 1.2069 -2.9144 1.6872

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