GENERAL INFO

Title: 000261330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2
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: -1112.44457095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6493 -173.6917 -143.4999 -26.0034 7.4526 7.8151

JOB |

Energies

Energy Value Units
SCF Done: -1112.44458366 Eh
Zero-point correction 0.434215 Eh
Thermal correction to Energy 0.458523 Eh
Thermal correction to Enthalpy 0.459467 Eh
Thermal correction to Gibbs Free Energy 0.374192 Eh
Sum of electronic and zero-point Energies -1112.010368 Eh
Sum of electronic and thermal Energies -1111.986061 Eh
Sum of electronic and thermal Enthalpies -1111.985117 Eh
Sum of electronic and thermal Free Energies -1112.070392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5827 -174.3711 -142.8865 26.2692 6.3347 -6.5089

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