GENERAL INFO

Title: 000060747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 3 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: -1543.06130048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3874 -0.5281 3.1828 4.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2630 -137.4890 -146.4222 -13.4337 7.6657 2.7921

JOB |

Energies

Energy Value Units
SCF Done: -1543.06132518 Eh
Zero-point correction 0.301285 Eh
Thermal correction to Energy 0.323643 Eh
Thermal correction to Enthalpy 0.324587 Eh
Thermal correction to Gibbs Free Energy 0.246194 Eh
Sum of electronic and zero-point Energies -1542.760040 Eh
Sum of electronic and thermal Energies -1542.737682 Eh
Sum of electronic and thermal Enthalpies -1542.736738 Eh
Sum of electronic and thermal Free Energies -1542.815131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5765 -1.7785 -2.5125 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4775 -140.6838 -142.2683 14.9144 -0.4169 -4.1735

Report data Creative Commons License
This HTML file Creative Commons License