GENERAL INFO

Title: 000032848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1190.90454166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3692 1.0192 -2.8093 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6702 -164.1393 -163.8301 -23.2692 13.8621 3.8560

JOB |

Energies

Energy Value Units
SCF Done: -1190.90450209 Eh
Zero-point correction 0.492212 Eh
Thermal correction to Energy 0.517627 Eh
Thermal correction to Enthalpy 0.518571 Eh
Thermal correction to Gibbs Free Energy 0.433105 Eh
Sum of electronic and zero-point Energies -1190.412290 Eh
Sum of electronic and thermal Energies -1190.386875 Eh
Sum of electronic and thermal Enthalpies -1190.385931 Eh
Sum of electronic and thermal Free Energies -1190.471397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3464 1.0954 2.7917 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4997 -163.6686 -164.1207 23.2026 14.2616 -3.9853

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