GENERAL INFO

Title: 000256427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17ClN2
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: -1416.76085498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6906 2.9702 -0.5624 6.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5956 -140.3798 -153.0339 -3.3534 6.7985 -1.4140

JOB |

Energies

Energy Value Units
SCF Done: -1416.76082861 Eh
Zero-point correction 0.327405 Eh
Thermal correction to Energy 0.347557 Eh
Thermal correction to Enthalpy 0.348501 Eh
Thermal correction to Gibbs Free Energy 0.278004 Eh
Sum of electronic and zero-point Energies -1416.433424 Eh
Sum of electronic and thermal Energies -1416.413271 Eh
Sum of electronic and thermal Enthalpies -1416.412327 Eh
Sum of electronic and thermal Free Energies -1416.482825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1361 1.8848 0.5614 6.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9159 -141.6468 -153.3519 5.3859 7.1841 1.0459

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