GENERAL INFO

Title: 000278480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177007
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: -1113.62266917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 1.4978 2.3749 2.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4110 -154.2253 -149.2481 -12.1640 0.6492 -9.0597

JOB |

Energies

Energy Value Units
SCF Done: -1113.62261163 Eh
Zero-point correction 0.455804 Eh
Thermal correction to Energy 0.480850 Eh
Thermal correction to Enthalpy 0.481794 Eh
Thermal correction to Gibbs Free Energy 0.395437 Eh
Sum of electronic and zero-point Energies -1113.166807 Eh
Sum of electronic and thermal Energies -1113.141762 Eh
Sum of electronic and thermal Enthalpies -1113.140818 Eh
Sum of electronic and thermal Free Energies -1113.227175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 0.7197 -2.7277 2.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1338 -149.2243 -154.5850 11.9115 -2.8199 8.5683

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