GENERAL INFO

Title: 000042499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31833
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: -1279.80350805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 2.2508 3.4586 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9490 -122.3336 -120.5469 -0.0939 1.1543 -5.2373

JOB |

Energies

Energy Value Units
SCF Done: -1279.80348894 Eh
Zero-point correction 0.299870 Eh
Thermal correction to Energy 0.318798 Eh
Thermal correction to Enthalpy 0.319743 Eh
Thermal correction to Gibbs Free Energy 0.251461 Eh
Sum of electronic and zero-point Energies -1279.503619 Eh
Sum of electronic and thermal Energies -1279.484691 Eh
Sum of electronic and thermal Enthalpies -1279.483746 Eh
Sum of electronic and thermal Free Energies -1279.552028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 -1.3693 -3.8876 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7829 -119.5916 -123.4343 4.0669 0.0568 -5.9705

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