GENERAL INFO

Title: 000045599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3 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: -1246.16083330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9195 -0.6031 -0.6857 4.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2497 -158.6198 -171.3445 10.0372 10.7224 1.6175

JOB |

Energies

Energy Value Units
SCF Done: -1246.16078997 Eh
Zero-point correction 0.503929 Eh
Thermal correction to Energy 0.531703 Eh
Thermal correction to Enthalpy 0.532647 Eh
Thermal correction to Gibbs Free Energy 0.445412 Eh
Sum of electronic and zero-point Energies -1245.656861 Eh
Sum of electronic and thermal Energies -1245.629087 Eh
Sum of electronic and thermal Enthalpies -1245.628143 Eh
Sum of electronic and thermal Free Energies -1245.715378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8549 0.9246 0.6960 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7930 -157.1536 -170.8658 -11.6425 -9.3226 0.2495

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