GENERAL INFO

Title: 000207036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123716
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: -1113.61114378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2552 3.7711 3.9207 5.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3946 -153.5181 -158.2767 -3.9307 -5.2523 -3.4736

JOB |

Energies

Energy Value Units
SCF Done: -1113.61104817 Eh
Zero-point correction 0.456070 Eh
Thermal correction to Energy 0.480822 Eh
Thermal correction to Enthalpy 0.481766 Eh
Thermal correction to Gibbs Free Energy 0.395736 Eh
Sum of electronic and zero-point Energies -1113.154978 Eh
Sum of electronic and thermal Energies -1113.130227 Eh
Sum of electronic and thermal Enthalpies -1113.129282 Eh
Sum of electronic and thermal Free Energies -1113.215312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6432 1.9948 -4.7938 5.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7165 -147.0337 -157.9472 -7.8730 -5.8901 7.4114

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