GENERAL INFO

Title: 000086182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1297.96015540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 -0.5875 -2.3820 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7456 -119.6711 -132.0467 -18.5781 5.3554 3.0249

JOB |

Energies

Energy Value Units
SCF Done: -1297.96010550 Eh
Zero-point correction 0.318117 Eh
Thermal correction to Energy 0.337077 Eh
Thermal correction to Enthalpy 0.338021 Eh
Thermal correction to Gibbs Free Energy 0.268043 Eh
Sum of electronic and zero-point Energies -1297.641989 Eh
Sum of electronic and thermal Energies -1297.623029 Eh
Sum of electronic and thermal Enthalpies -1297.622085 Eh
Sum of electronic and thermal Free Energies -1297.692063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3672 1.5028 -1.7567 4.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7860 -118.2659 -132.2454 -12.4594 -13.8574 3.3774

Report data Creative Commons License
This HTML file Creative Commons License