GENERAL INFO

Title: 000052634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1039.59656857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6187 -0.9149 0.4890 1.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9808 -142.8193 -139.9335 -4.7250 -1.0953 -2.0825

JOB |

Energies

Energy Value Units
SCF Done: -1039.59656923 Eh
Zero-point correction 0.472300 Eh
Thermal correction to Energy 0.497300 Eh
Thermal correction to Enthalpy 0.498244 Eh
Thermal correction to Gibbs Free Energy 0.412529 Eh
Sum of electronic and zero-point Energies -1039.124270 Eh
Sum of electronic and thermal Energies -1039.099270 Eh
Sum of electronic and thermal Enthalpies -1039.098325 Eh
Sum of electronic and thermal Free Energies -1039.184040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6468 -0.8720 -0.4742 1.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6337 -142.6719 -140.0099 3.7319 -1.3613 2.0266

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