GENERAL INFO

Title: 000290530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30ClN3
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: -1479.15839198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6047 0.7588 -0.6984 8.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0328 -161.8970 -168.1640 12.9933 1.0055 2.0679

JOB |

Energies

Energy Value Units
SCF Done: -1479.15827085 Eh
Zero-point correction 0.473100 Eh
Thermal correction to Energy 0.500319 Eh
Thermal correction to Enthalpy 0.501263 Eh
Thermal correction to Gibbs Free Energy 0.412030 Eh
Sum of electronic and zero-point Energies -1478.685171 Eh
Sum of electronic and thermal Energies -1478.657952 Eh
Sum of electronic and thermal Enthalpies -1478.657007 Eh
Sum of electronic and thermal Free Energies -1478.746241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9657 -3.4086 0.2084 8.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7264 -156.6749 -167.8042 -8.9288 -0.0145 3.0514

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