GENERAL INFO

Title: 000131363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1544.33859599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6649 5.0331 -5.1043 7.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3816 -146.5723 -147.6887 -4.9741 4.6489 4.7116

JOB |

Energies

Energy Value Units
SCF Done: -1544.33857984 Eh
Zero-point correction 0.322978 Eh
Thermal correction to Energy 0.346800 Eh
Thermal correction to Enthalpy 0.347744 Eh
Thermal correction to Gibbs Free Energy 0.267145 Eh
Sum of electronic and zero-point Energies -1544.015602 Eh
Sum of electronic and thermal Energies -1543.991780 Eh
Sum of electronic and thermal Enthalpies -1543.990836 Eh
Sum of electronic and thermal Free Energies -1544.071435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4969 2.1478 4.3962 7.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4222 -144.6406 -145.6812 -5.7816 0.5394 -5.0468

Report data Creative Commons License
This HTML file Creative Commons License