GENERAL INFO

Title: 000123807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 5 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: -1616.76827248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2403 -1.8763 0.6575 5.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2883 -171.5467 -153.4706 12.3400 4.3940 0.5292

JOB |

Energies

Energy Value Units
SCF Done: -1616.76817200 Eh
Zero-point correction 0.353161 Eh
Thermal correction to Energy 0.375408 Eh
Thermal correction to Enthalpy 0.376352 Eh
Thermal correction to Gibbs Free Energy 0.299133 Eh
Sum of electronic and zero-point Energies -1616.415011 Eh
Sum of electronic and thermal Energies -1616.392764 Eh
Sum of electronic and thermal Enthalpies -1616.391820 Eh
Sum of electronic and thermal Free Energies -1616.469039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1890 -1.9798 -0.7507 5.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4495 -170.6433 -153.7030 -13.3158 4.0948 -1.7749

Report data Creative Commons License
This HTML file Creative Commons License