GENERAL INFO

Title: 000010073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2
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: -1114.79818198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3477 0.3580 -1.7956 5.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7393 -148.6038 -151.6460 1.8960 12.2589 -4.0455

JOB |

Energies

Energy Value Units
SCF Done: -1114.79817801 Eh
Zero-point correction 0.479275 Eh
Thermal correction to Energy 0.503558 Eh
Thermal correction to Enthalpy 0.504502 Eh
Thermal correction to Gibbs Free Energy 0.426992 Eh
Sum of electronic and zero-point Energies -1114.318903 Eh
Sum of electronic and thermal Energies -1114.294620 Eh
Sum of electronic and thermal Enthalpies -1114.293676 Eh
Sum of electronic and thermal Free Energies -1114.371186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3743 0.2354 -1.7368 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7053 -151.5744 -148.4547 6.1630 -10.9157 3.8403

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