GENERAL INFO

Title: 000273967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.880481385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 0.7553 0.5742 0.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6586 -129.3319 -142.7053 2.3230 -3.5493 6.0389

JOB |

Energies

Energy Value Units
SCF Done: -959.880477320 Eh
Zero-point correction 0.389917 Eh
Thermal correction to Energy 0.413074 Eh
Thermal correction to Enthalpy 0.414018 Eh
Thermal correction to Gibbs Free Energy 0.332982 Eh
Sum of electronic and zero-point Energies -959.490561 Eh
Sum of electronic and thermal Energies -959.467403 Eh
Sum of electronic and thermal Enthalpies -959.466459 Eh
Sum of electronic and thermal Free Energies -959.547495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 -0.8133 -0.4820 0.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4252 -127.9526 -144.1438 -0.3212 2.7809 4.5057

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