GENERAL INFO

Title: 000108739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 O 2
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: -1447.93606266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3746 -1.2062 -1.5301 12.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8073 -126.5735 -148.3935 -0.6701 -12.8201 -2.6094

JOB |

Energies

Energy Value Units
SCF Done: -1447.93603557 Eh
Zero-point correction 0.307417 Eh
Thermal correction to Energy 0.329027 Eh
Thermal correction to Enthalpy 0.329972 Eh
Thermal correction to Gibbs Free Energy 0.252920 Eh
Sum of electronic and zero-point Energies -1447.628619 Eh
Sum of electronic and thermal Energies -1447.607008 Eh
Sum of electronic and thermal Enthalpies -1447.606064 Eh
Sum of electronic and thermal Free Energies -1447.683116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2904 0.2146 -2.4183 12.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0294 -130.0535 -143.0902 5.3411 -10.2983 8.0177

Report data Creative Commons License
This HTML file Creative Commons License