GENERAL INFO

Title: 000129453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1204.54310635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 -1.3179 -4.1366 4.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5952 -160.0665 -175.7505 15.3990 3.1552 -0.8340

JOB |

Energies

Energy Value Units
SCF Done: -1204.54312359 Eh
Zero-point correction 0.433824 Eh
Thermal correction to Energy 0.457931 Eh
Thermal correction to Enthalpy 0.458875 Eh
Thermal correction to Gibbs Free Energy 0.379254 Eh
Sum of electronic and zero-point Energies -1204.109300 Eh
Sum of electronic and thermal Energies -1204.085192 Eh
Sum of electronic and thermal Enthalpies -1204.084248 Eh
Sum of electronic and thermal Free Energies -1204.163869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2099 0.7924 4.1345 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0046 -159.6361 -173.1768 -14.9133 -10.1174 3.2856

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