GENERAL INFO

Title: 000202903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121065
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: -1038.21872136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2018 -0.6505 -0.2608 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3646 -145.8009 -152.2496 -4.6434 6.9804 5.4886

JOB |

Energies

Energy Value Units
SCF Done: -1038.21866981 Eh
Zero-point correction 0.436871 Eh
Thermal correction to Energy 0.459767 Eh
Thermal correction to Enthalpy 0.460712 Eh
Thermal correction to Gibbs Free Energy 0.381780 Eh
Sum of electronic and zero-point Energies -1037.781799 Eh
Sum of electronic and thermal Energies -1037.758902 Eh
Sum of electronic and thermal Enthalpies -1037.757958 Eh
Sum of electronic and thermal Free Energies -1037.836890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -0.6616 -0.1434 1.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1208 -144.4633 -153.9166 -3.6204 7.3662 4.5573

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