GENERAL INFO

Title: 000153044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1069.55352452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7666 0.0939 0.4865 0.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5366 -75.2068 -149.8306 12.3243 2.6199 5.5619

JOB |

Energies

Energy Value Units
SCF Done: -1069.55349582 Eh
Zero-point correction 0.405772 Eh
Thermal correction to Energy 0.429135 Eh
Thermal correction to Enthalpy 0.430079 Eh
Thermal correction to Gibbs Free Energy 0.352491 Eh
Sum of electronic and zero-point Energies -1069.147724 Eh
Sum of electronic and thermal Energies -1069.124361 Eh
Sum of electronic and thermal Enthalpies -1069.123417 Eh
Sum of electronic and thermal Free Energies -1069.201004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 -0.9403 0.5898 1.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3489 -87.8706 -149.2275 2.3733 8.6486 3.3863

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