GENERAL INFO

Title: 000255097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156809
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: -883.853844617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 1.9103 0.6453 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4626 -118.7985 -128.9526 0.0870 0.0336 -2.3739

JOB |

Energies

Energy Value Units
SCF Done: -883.853849251 Eh
Zero-point correction 0.378622 Eh
Thermal correction to Energy 0.398929 Eh
Thermal correction to Enthalpy 0.399873 Eh
Thermal correction to Gibbs Free Energy 0.327988 Eh
Sum of electronic and zero-point Energies -883.475227 Eh
Sum of electronic and thermal Energies -883.454920 Eh
Sum of electronic and thermal Enthalpies -883.453976 Eh
Sum of electronic and thermal Free Energies -883.525861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -1.9229 0.6069 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4623 -118.5652 -128.8098 -0.0150 -0.0116 2.4542

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