GENERAL INFO

Title: 000224578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2
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: -962.083256818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5536 -0.2223 3.3647 4.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5980 -132.7798 -152.5690 0.5573 -11.5076 2.5756

JOB |

Energies

Energy Value Units
SCF Done: -962.083060472 Eh
Zero-point correction 0.424073 Eh
Thermal correction to Energy 0.445392 Eh
Thermal correction to Enthalpy 0.446336 Eh
Thermal correction to Gibbs Free Energy 0.371875 Eh
Sum of electronic and zero-point Energies -961.658987 Eh
Sum of electronic and thermal Energies -961.637668 Eh
Sum of electronic and thermal Enthalpies -961.636724 Eh
Sum of electronic and thermal Free Energies -961.711186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 -0.1137 -3.3673 4.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6346 -132.5224 -152.8649 0.6368 12.2447 0.5778

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