GENERAL INFO

Title: 000280197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28ClN5
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: -1587.34775358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1557 1.2488 2.0432 3.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1685 -173.9136 -171.5620 5.4280 6.8486 5.8692

JOB |

Energies

Energy Value Units
SCF Done: -1587.34769756 Eh
Zero-point correction 0.461225 Eh
Thermal correction to Energy 0.488527 Eh
Thermal correction to Enthalpy 0.489471 Eh
Thermal correction to Gibbs Free Energy 0.398831 Eh
Sum of electronic and zero-point Energies -1586.886472 Eh
Sum of electronic and thermal Energies -1586.859171 Eh
Sum of electronic and thermal Enthalpies -1586.858227 Eh
Sum of electronic and thermal Free Energies -1586.948866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1272 -1.1919 -2.1062 3.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9813 -174.6839 -171.1187 -4.6342 -7.1210 5.4859

Report data Creative Commons License
This HTML file Creative Commons License