GENERAL INFO

Title: 000148290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 N 3
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: -1435.16733631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 0.5022 -0.5027 1.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9103 -144.4900 -157.3120 19.0707 4.9793 -6.2124

JOB |

Energies

Energy Value Units
SCF Done: -1435.16732806 Eh
Zero-point correction 0.361308 Eh
Thermal correction to Energy 0.383071 Eh
Thermal correction to Enthalpy 0.384016 Eh
Thermal correction to Gibbs Free Energy 0.307117 Eh
Sum of electronic and zero-point Energies -1434.806020 Eh
Sum of electronic and thermal Energies -1434.784257 Eh
Sum of electronic and thermal Enthalpies -1434.783313 Eh
Sum of electronic and thermal Free Energies -1434.860211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4359 -0.2790 0.5470 1.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9641 -140.1387 -156.6028 -15.3839 -4.4691 -5.7418

Report data Creative Commons License
This HTML file Creative Commons License