GENERAL INFO

Title: 000106811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 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: -1116.72844266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6099 1.2164 0.2774 2.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2293 -166.7164 -157.3423 2.3124 -2.1813 0.5791

JOB |

Energies

Energy Value Units
SCF Done: -1116.72840653 Eh
Zero-point correction 0.490297 Eh
Thermal correction to Energy 0.516875 Eh
Thermal correction to Enthalpy 0.517819 Eh
Thermal correction to Gibbs Free Energy 0.429482 Eh
Sum of electronic and zero-point Energies -1116.238110 Eh
Sum of electronic and thermal Energies -1116.211531 Eh
Sum of electronic and thermal Enthalpies -1116.210587 Eh
Sum of electronic and thermal Free Energies -1116.298924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 -1.3325 0.6076 2.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6802 -167.6483 -157.7550 4.1429 1.5777 1.8434

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