GENERAL INFO

Title: 000161848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1001.37587362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3778 2.4379 0.4013 2.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2763 -136.5883 -156.5759 -11.9807 6.6699 -2.0149

JOB |

Energies

Energy Value Units
SCF Done: -1001.37581547 Eh
Zero-point correction 0.454395 Eh
Thermal correction to Energy 0.476206 Eh
Thermal correction to Enthalpy 0.477150 Eh
Thermal correction to Gibbs Free Energy 0.399913 Eh
Sum of electronic and zero-point Energies -1000.921420 Eh
Sum of electronic and thermal Energies -1000.899610 Eh
Sum of electronic and thermal Enthalpies -1000.898666 Eh
Sum of electronic and thermal Free Energies -1000.975902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4006 -2.4412 0.2873 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8565 -137.1474 -156.3798 -11.7016 -7.1744 2.8711

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