GENERAL INFO

Title: 000020663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 O 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: -1598.19513280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2815 1.4472 2.8219 11.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9313 -142.2869 -151.8661 9.8052 -15.0970 -0.5840

JOB |

Energies

Energy Value Units
SCF Done: -1598.19506940 Eh
Zero-point correction 0.314420 Eh
Thermal correction to Energy 0.338939 Eh
Thermal correction to Enthalpy 0.339884 Eh
Thermal correction to Gibbs Free Energy 0.256000 Eh
Sum of electronic and zero-point Energies -1597.880649 Eh
Sum of electronic and thermal Energies -1597.856130 Eh
Sum of electronic and thermal Enthalpies -1597.855186 Eh
Sum of electronic and thermal Free Energies -1597.939070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2620 1.7785 2.7142 11.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3000 -142.0706 -151.3116 7.7010 -15.8713 -0.7632

Report data Creative Commons License
This HTML file Creative Commons License