GENERAL INFO

Title: 000245076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3
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: -1089.06287706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8855 2.8311 0.0007 6.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5747 -95.8212 -103.9276 4.1233 -0.0114 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1089.06289929 Eh
Zero-point correction 0.239721 Eh
Thermal correction to Energy 0.255329 Eh
Thermal correction to Enthalpy 0.256273 Eh
Thermal correction to Gibbs Free Energy 0.195173 Eh
Sum of electronic and zero-point Energies -1088.823178 Eh
Sum of electronic and thermal Energies -1088.807570 Eh
Sum of electronic and thermal Enthalpies -1088.806626 Eh
Sum of electronic and thermal Free Energies -1088.867726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7482 -3.0999 0.0007 6.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7541 -96.5483 -103.9281 2.6082 0.0100 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License