GENERAL INFO

Title: 000270617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3
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: -1165.16983879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5221 -3.5876 3.0959 5.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1516 -106.3191 -110.2490 -5.6730 6.2229 3.1206

JOB |

Energies

Energy Value Units
SCF Done: -1165.16976698 Eh
Zero-point correction 0.249006 Eh
Thermal correction to Energy 0.266005 Eh
Thermal correction to Enthalpy 0.266949 Eh
Thermal correction to Gibbs Free Energy 0.203624 Eh
Sum of electronic and zero-point Energies -1164.920761 Eh
Sum of electronic and thermal Energies -1164.903762 Eh
Sum of electronic and thermal Enthalpies -1164.902818 Eh
Sum of electronic and thermal Free Energies -1164.966143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1015 4.1599 -2.6646 5.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4498 -107.5547 -109.8061 6.1597 -5.0720 4.0995

Report data Creative Commons License
This HTML file Creative Commons License