GENERAL INFO

Title: 000150525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 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: -1450.24747880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4306 2.7077 3.2322 7.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6964 -138.6084 -155.1905 8.2980 4.4695 2.1111

JOB |

Energies

Energy Value Units
SCF Done: -1450.24747738 Eh
Zero-point correction 0.339183 Eh
Thermal correction to Energy 0.361549 Eh
Thermal correction to Enthalpy 0.362494 Eh
Thermal correction to Gibbs Free Energy 0.284504 Eh
Sum of electronic and zero-point Energies -1449.908294 Eh
Sum of electronic and thermal Energies -1449.885928 Eh
Sum of electronic and thermal Enthalpies -1449.884984 Eh
Sum of electronic and thermal Free Energies -1449.962973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4371 5.1889 1.6278 7.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2699 -138.0870 -154.5087 3.2812 3.0030 -2.9280

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