GENERAL INFO

Title: 000019590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1637.45317703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9592 -3.6910 -0.5870 12.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3885 -148.6398 -155.5514 -17.4583 -10.7223 -2.1370

JOB |

Energies

Energy Value Units
SCF Done: -1637.45308693 Eh
Zero-point correction 0.341512 Eh
Thermal correction to Energy 0.366666 Eh
Thermal correction to Enthalpy 0.367611 Eh
Thermal correction to Gibbs Free Energy 0.284306 Eh
Sum of electronic and zero-point Energies -1637.111575 Eh
Sum of electronic and thermal Energies -1637.086421 Eh
Sum of electronic and thermal Enthalpies -1637.085476 Eh
Sum of electronic and thermal Free Energies -1637.168781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0315 -3.3252 1.0995 12.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1612 -148.2044 -155.5839 19.6608 -11.6918 1.3294

Report data Creative Commons License
This HTML file Creative Commons License