GENERAL INFO

Title: 000216752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126157
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: -959.965643173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6504 -2.1206 -1.8014 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6278 -135.5098 -129.6364 14.6787 13.2928 -3.4583

JOB |

Energies

Energy Value Units
SCF Done: -959.965511166 Eh
Zero-point correction 0.395427 Eh
Thermal correction to Energy 0.415656 Eh
Thermal correction to Enthalpy 0.416600 Eh
Thermal correction to Gibbs Free Energy 0.344402 Eh
Sum of electronic and zero-point Energies -959.570084 Eh
Sum of electronic and thermal Energies -959.549855 Eh
Sum of electronic and thermal Enthalpies -959.548911 Eh
Sum of electronic and thermal Free Energies -959.621109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8835 1.8352 -1.7561 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1228 -133.1205 -128.6876 11.9642 -12.4122 2.0218

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