GENERAL INFO

Title: 000251648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2O2
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: -1039.87459209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6341 -0.0718 -0.2257 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6290 -147.7522 -144.3905 -3.9535 2.4583 0.3315

JOB |

Energies

Energy Value Units
SCF Done: -1039.87447332 Eh
Zero-point correction 0.489413 Eh
Thermal correction to Energy 0.513510 Eh
Thermal correction to Enthalpy 0.514454 Eh
Thermal correction to Gibbs Free Energy 0.434945 Eh
Sum of electronic and zero-point Energies -1039.385060 Eh
Sum of electronic and thermal Energies -1039.360964 Eh
Sum of electronic and thermal Enthalpies -1039.360019 Eh
Sum of electronic and thermal Free Energies -1039.439529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6376 -0.0368 0.2030 2.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6093 -147.8319 -144.3945 3.2548 2.7949 -0.5545

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