GENERAL INFO

Title: 000023160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2
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: -963.284211027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8175 -2.9839 -1.3331 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7921 -146.7063 -140.8828 -9.7697 -0.9040 -7.3651

JOB |

Energies

Energy Value Units
SCF Done: -963.284240531 Eh
Zero-point correction 0.445261 Eh
Thermal correction to Energy 0.468014 Eh
Thermal correction to Enthalpy 0.468958 Eh
Thermal correction to Gibbs Free Energy 0.391415 Eh
Sum of electronic and zero-point Energies -962.838980 Eh
Sum of electronic and thermal Energies -962.816226 Eh
Sum of electronic and thermal Enthalpies -962.815282 Eh
Sum of electronic and thermal Free Energies -962.892826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5817 3.1054 1.5205 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6626 -146.9049 -142.0522 9.7675 1.1605 -7.7559

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