GENERAL INFO

Title: 000039270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1151.65904333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1532 3.0469 -1.9189 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1693 -148.0061 -155.8407 -3.3961 -1.0384 1.4486

JOB |

Energies

Energy Value Units
SCF Done: -1151.65906224 Eh
Zero-point correction 0.461759 Eh
Thermal correction to Energy 0.486580 Eh
Thermal correction to Enthalpy 0.487525 Eh
Thermal correction to Gibbs Free Energy 0.405474 Eh
Sum of electronic and zero-point Energies -1151.197303 Eh
Sum of electronic and thermal Energies -1151.172482 Eh
Sum of electronic and thermal Enthalpies -1151.171538 Eh
Sum of electronic and thermal Free Energies -1151.253588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 -3.0967 -1.8411 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2799 -148.1101 -155.7318 -3.5722 0.8695 -1.7172

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