GENERAL INFO

Title: 000090754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3
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: -1281.67023480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1053 -2.3810 -2.3601 5.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4434 -117.5101 -116.2899 6.0197 -0.6029 -0.7608

JOB |

Energies

Energy Value Units
SCF Done: -1281.67023299 Eh
Zero-point correction 0.312626 Eh
Thermal correction to Energy 0.331676 Eh
Thermal correction to Enthalpy 0.332620 Eh
Thermal correction to Gibbs Free Energy 0.262050 Eh
Sum of electronic and zero-point Energies -1281.357607 Eh
Sum of electronic and thermal Energies -1281.338557 Eh
Sum of electronic and thermal Enthalpies -1281.337613 Eh
Sum of electronic and thermal Free Energies -1281.408183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6607 -1.1216 -2.2592 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0594 -122.1333 -116.3667 11.4475 2.4171 -2.0272

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