GENERAL INFO

Title: 000216750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.58325652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2361 -0.8603 -0.8732 1.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3339 -151.9274 -148.1769 -0.8138 10.7272 -0.0756

JOB |

Energies

Energy Value Units
SCF Done: -1113.58314495 Eh
Zero-point correction 0.454318 Eh
Thermal correction to Energy 0.479498 Eh
Thermal correction to Enthalpy 0.480442 Eh
Thermal correction to Gibbs Free Energy 0.394883 Eh
Sum of electronic and zero-point Energies -1113.128827 Eh
Sum of electronic and thermal Energies -1113.103647 Eh
Sum of electronic and thermal Enthalpies -1113.102703 Eh
Sum of electronic and thermal Free Energies -1113.188262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 -0.3980 -1.1287 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7885 -152.7039 -147.8310 -4.4688 9.4275 -0.3222

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