GENERAL INFO

Title: 000189447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 4 O 1
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: -1334.79463320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0781 -0.8198 -1.7300 4.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4976 -141.6166 -132.4864 0.3333 -7.7291 -2.4270

JOB |

Energies

Energy Value Units
SCF Done: -1334.79457008 Eh
Zero-point correction 0.296154 Eh
Thermal correction to Energy 0.316993 Eh
Thermal correction to Enthalpy 0.317938 Eh
Thermal correction to Gibbs Free Energy 0.243350 Eh
Sum of electronic and zero-point Energies -1334.498416 Eh
Sum of electronic and thermal Energies -1334.477577 Eh
Sum of electronic and thermal Enthalpies -1334.476632 Eh
Sum of electronic and thermal Free Energies -1334.551220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5767 2.0073 -1.8635 4.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6410 -141.6168 -133.2552 -0.1233 6.3511 6.0468

Report data Creative Commons License
This HTML file Creative Commons License