GENERAL INFO

Title: 000274811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O
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: -1037.25354004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1458 0.6620 0.9679 6.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7564 -144.7244 -138.5787 4.7308 -8.8847 7.9016

JOB |

Energies

Energy Value Units
SCF Done: -1037.25345222 Eh
Zero-point correction 0.426704 Eh
Thermal correction to Energy 0.450786 Eh
Thermal correction to Enthalpy 0.451730 Eh
Thermal correction to Gibbs Free Energy 0.370844 Eh
Sum of electronic and zero-point Energies -1036.826749 Eh
Sum of electronic and thermal Energies -1036.802666 Eh
Sum of electronic and thermal Enthalpies -1036.801722 Eh
Sum of electronic and thermal Free Energies -1036.882608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0692 0.5435 -1.4211 6.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9714 -149.6696 -137.0103 -8.5994 8.3427 8.1550

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