GENERAL INFO

Title: 000015724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 1
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: -883.834722929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8607 0.3671 -1.6890 4.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5767 -119.2676 -121.3006 0.2891 -4.3312 2.0963

JOB |

Energies

Energy Value Units
SCF Done: -883.834569538 Eh
Zero-point correction 0.383563 Eh
Thermal correction to Energy 0.403515 Eh
Thermal correction to Enthalpy 0.404459 Eh
Thermal correction to Gibbs Free Energy 0.332106 Eh
Sum of electronic and zero-point Energies -883.451007 Eh
Sum of electronic and thermal Energies -883.431055 Eh
Sum of electronic and thermal Enthalpies -883.430110 Eh
Sum of electronic and thermal Free Energies -883.502463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8229 0.5209 1.7362 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1228 -119.6044 -121.2161 -0.7660 -4.6827 -2.2929

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