GENERAL INFO

Title: 000236729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O3
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: -1110.28926453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9258 4.9524 1.8141 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3121 -154.2013 -149.0761 -2.9279 -9.0773 -8.6861

JOB |

Energies

Energy Value Units
SCF Done: -1110.28928568 Eh
Zero-point correction 0.401508 Eh
Thermal correction to Energy 0.426288 Eh
Thermal correction to Enthalpy 0.427232 Eh
Thermal correction to Gibbs Free Energy 0.342969 Eh
Sum of electronic and zero-point Energies -1109.887777 Eh
Sum of electronic and thermal Energies -1109.862998 Eh
Sum of electronic and thermal Enthalpies -1109.862054 Eh
Sum of electronic and thermal Free Energies -1109.946317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5570 -4.0242 3.6942 6.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4815 -156.0892 -141.8707 7.0376 4.8742 4.9449

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