GENERAL INFO

Title: 000252991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN4O
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: -1372.86522169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7612 -2.2728 0.0943 7.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0257 -143.0154 -136.0092 10.6575 -0.1424 -2.9394

JOB |

Energies

Energy Value Units
SCF Done: -1372.86528610 Eh
Zero-point correction 0.305685 Eh
Thermal correction to Energy 0.325117 Eh
Thermal correction to Enthalpy 0.326061 Eh
Thermal correction to Gibbs Free Energy 0.255719 Eh
Sum of electronic and zero-point Energies -1372.559601 Eh
Sum of electronic and thermal Energies -1372.540169 Eh
Sum of electronic and thermal Enthalpies -1372.539225 Eh
Sum of electronic and thermal Free Energies -1372.609567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7650 -2.2643 0.0070 7.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9005 -141.3524 -136.7950 -9.8417 3.0063 3.6776

Report data Creative Commons License
This HTML file Creative Commons License