GENERAL INFO

Title: 000050683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1336.96450192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0599 -5.8924 -0.6749 6.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8947 -149.8425 -132.3583 -6.0788 2.2522 -2.9057

JOB |

Energies

Energy Value Units
SCF Done: -1336.96449654 Eh
Zero-point correction 0.329591 Eh
Thermal correction to Energy 0.349661 Eh
Thermal correction to Enthalpy 0.350605 Eh
Thermal correction to Gibbs Free Energy 0.275663 Eh
Sum of electronic and zero-point Energies -1336.634905 Eh
Sum of electronic and thermal Energies -1336.614835 Eh
Sum of electronic and thermal Enthalpies -1336.613891 Eh
Sum of electronic and thermal Free Energies -1336.688833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3999 6.2621 0.2073 6.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7565 -152.1940 -132.2654 7.5052 -3.6504 0.8986

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