GENERAL INFO

Title: 000217729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132293
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: -1113.60950667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6575 -1.6231 2.6757 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1290 -150.0538 -157.0750 10.3630 -14.1454 -6.4684

JOB |

Energies

Energy Value Units
SCF Done: -1113.60949691 Eh
Zero-point correction 0.454723 Eh
Thermal correction to Energy 0.479850 Eh
Thermal correction to Enthalpy 0.480795 Eh
Thermal correction to Gibbs Free Energy 0.395768 Eh
Sum of electronic and zero-point Energies -1113.154773 Eh
Sum of electronic and thermal Energies -1113.129647 Eh
Sum of electronic and thermal Enthalpies -1113.128702 Eh
Sum of electronic and thermal Free Energies -1113.213729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6583 2.5297 -1.8414 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4252 -146.2858 -160.7259 -14.5095 8.5407 -2.0497

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