GENERAL INFO

Title: 000001547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/824
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: -1616.74885082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 4.4340 -1.9411 5.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6954 -158.9542 -163.4622 0.3512 -28.2470 -5.0333

JOB |

Energies

Energy Value Units
SCF Done: -1616.74886499 Eh
Zero-point correction 0.352311 Eh
Thermal correction to Energy 0.375352 Eh
Thermal correction to Enthalpy 0.376296 Eh
Thermal correction to Gibbs Free Energy 0.297397 Eh
Sum of electronic and zero-point Energies -1616.396554 Eh
Sum of electronic and thermal Energies -1616.373513 Eh
Sum of electronic and thermal Enthalpies -1616.372569 Eh
Sum of electronic and thermal Free Energies -1616.451468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8913 -3.3719 3.4065 5.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4711 -160.6799 -159.0562 11.4072 27.6678 -4.4420

Report data Creative Commons License
This HTML file Creative Commons License