GENERAL INFO

Title: 000117361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1038.23744201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6283 -0.7466 -0.4871 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1559 -142.2290 -157.9525 -3.5354 2.0026 2.5267

JOB |

Energies

Energy Value Units
SCF Done: -1038.23746207 Eh
Zero-point correction 0.440161 Eh
Thermal correction to Energy 0.460683 Eh
Thermal correction to Enthalpy 0.461627 Eh
Thermal correction to Gibbs Free Energy 0.389987 Eh
Sum of electronic and zero-point Energies -1037.797301 Eh
Sum of electronic and thermal Energies -1037.776779 Eh
Sum of electronic and thermal Enthalpies -1037.775835 Eh
Sum of electronic and thermal Free Energies -1037.847475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6282 -0.7628 0.4612 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9412 -142.1139 -158.1202 3.4570 2.1248 -1.9698

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