GENERAL INFO

Title: 000285871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26ClN3
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: -1476.77936808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7922 6.3499 -2.3517 7.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5951 -152.1810 -159.1549 -8.0518 2.2033 -2.4500

JOB |

Energies

Energy Value Units
SCF Done: -1476.77937610 Eh
Zero-point correction 0.430492 Eh
Thermal correction to Energy 0.455431 Eh
Thermal correction to Enthalpy 0.456375 Eh
Thermal correction to Gibbs Free Energy 0.373432 Eh
Sum of electronic and zero-point Energies -1476.348884 Eh
Sum of electronic and thermal Energies -1476.323945 Eh
Sum of electronic and thermal Enthalpies -1476.323001 Eh
Sum of electronic and thermal Free Energies -1476.405944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9352 -3.3927 -2.6279 7.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3187 -150.3644 -159.8986 6.1626 -1.2075 3.0726

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