GENERAL INFO

Title: 000208921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 4
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: -1300.09876780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3559 -0.2849 -2.7510 2.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2013 -132.0071 -129.3893 19.5943 9.7773 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -1300.09872745 Eh
Zero-point correction 0.346465 Eh
Thermal correction to Energy 0.366645 Eh
Thermal correction to Enthalpy 0.367589 Eh
Thermal correction to Gibbs Free Energy 0.292495 Eh
Sum of electronic and zero-point Energies -1299.752262 Eh
Sum of electronic and thermal Energies -1299.732083 Eh
Sum of electronic and thermal Enthalpies -1299.731139 Eh
Sum of electronic and thermal Free Energies -1299.806233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4145 -1.4865 -2.3219 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1294 -129.9425 -130.7310 8.9373 -20.2398 1.3662

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