GENERAL INFO

Title: 000234650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O
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: -883.822668393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5385 2.2353 0.3180 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4214 -122.6689 -120.1232 -16.7149 5.5688 1.2548

JOB |

Energies

Energy Value Units
SCF Done: -883.822612166 Eh
Zero-point correction 0.384396 Eh
Thermal correction to Energy 0.403103 Eh
Thermal correction to Enthalpy 0.404048 Eh
Thermal correction to Gibbs Free Energy 0.336079 Eh
Sum of electronic and zero-point Energies -883.438216 Eh
Sum of electronic and thermal Energies -883.419509 Eh
Sum of electronic and thermal Enthalpies -883.418565 Eh
Sum of electronic and thermal Free Energies -883.486533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 2.2321 -0.0233 2.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9155 -121.1717 -121.1485 -14.7944 8.4417 1.8274

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