GENERAL INFO

Title: 000058973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -962.124086481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3375 1.1812 0.8401 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0029 -137.5706 -149.1249 0.7443 2.5028 1.0791

JOB |

Energies

Energy Value Units
SCF Done: -962.124100112 Eh
Zero-point correction 0.427281 Eh
Thermal correction to Energy 0.448358 Eh
Thermal correction to Enthalpy 0.449302 Eh
Thermal correction to Gibbs Free Energy 0.374264 Eh
Sum of electronic and zero-point Energies -961.696819 Eh
Sum of electronic and thermal Energies -961.675742 Eh
Sum of electronic and thermal Enthalpies -961.674798 Eh
Sum of electronic and thermal Free Energies -961.749836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3854 1.1077 -0.8053 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9593 -137.8487 -149.2089 0.0934 1.8686 -1.0239

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