GENERAL INFO

Title: 000190441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1152.77227235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3436 2.7374 0.7795 5.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6703 -152.7354 -166.1932 -2.8410 -0.1403 -12.4697

JOB |

Energies

Energy Value Units
SCF Done: -1152.77220356 Eh
Zero-point correction 0.477127 Eh
Thermal correction to Energy 0.506395 Eh
Thermal correction to Enthalpy 0.507339 Eh
Thermal correction to Gibbs Free Energy 0.413558 Eh
Sum of electronic and zero-point Energies -1152.295076 Eh
Sum of electronic and thermal Energies -1152.265808 Eh
Sum of electronic and thermal Enthalpies -1152.264864 Eh
Sum of electronic and thermal Free Energies -1152.358645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4282 2.6332 -0.6528 5.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6400 -151.6678 -167.8030 1.1721 3.8210 11.7355

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