GENERAL INFO

Title: 000156408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95597
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: -1114.80020035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 3.4597 2.1080 4.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2587 -152.3545 -159.1068 -6.4010 -12.9007 -10.0421

JOB |

Energies

Energy Value Units
SCF Done: -1114.80008908 Eh
Zero-point correction 0.473211 Eh
Thermal correction to Energy 0.500127 Eh
Thermal correction to Enthalpy 0.501072 Eh
Thermal correction to Gibbs Free Energy 0.413535 Eh
Sum of electronic and zero-point Energies -1114.326878 Eh
Sum of electronic and thermal Energies -1114.299962 Eh
Sum of electronic and thermal Enthalpies -1114.299017 Eh
Sum of electronic and thermal Free Energies -1114.386554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0968 3.1737 -2.5122 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0527 -149.6683 -160.7668 5.4066 -14.1430 8.5750

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