GENERAL INFO

Title: 000260284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2
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: -1036.26688261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5049 -0.5554 0.3719 0.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9903 -150.8789 -134.6911 6.2304 5.0242 3.3684

JOB |

Energies

Energy Value Units
SCF Done: -1036.26672524 Eh
Zero-point correction 0.421088 Eh
Thermal correction to Energy 0.443221 Eh
Thermal correction to Enthalpy 0.444165 Eh
Thermal correction to Gibbs Free Energy 0.367501 Eh
Sum of electronic and zero-point Energies -1035.845637 Eh
Sum of electronic and thermal Energies -1035.823504 Eh
Sum of electronic and thermal Enthalpies -1035.822560 Eh
Sum of electronic and thermal Free Energies -1035.899224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5056 -0.5805 -0.3283 0.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8275 -151.7909 -134.8590 -5.5326 6.7349 -0.5764

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