GENERAL INFO

Title: 000272061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171614
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: -1113.66407857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8066 1.8587 3.5585 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2270 -156.5367 -144.1363 -12.5073 -3.2314 -7.4598

JOB |

Energies

Energy Value Units
SCF Done: -1113.66411993 Eh
Zero-point correction 0.452548 Eh
Thermal correction to Energy 0.478719 Eh
Thermal correction to Enthalpy 0.479663 Eh
Thermal correction to Gibbs Free Energy 0.393420 Eh
Sum of electronic and zero-point Energies -1113.211572 Eh
Sum of electronic and thermal Energies -1113.185401 Eh
Sum of electronic and thermal Enthalpies -1113.184457 Eh
Sum of electronic and thermal Free Energies -1113.270700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 0.8991 -3.9427 4.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9230 -147.8259 -151.3476 4.4186 -9.3955 9.3376

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