GENERAL INFO

Title: 000131249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75296
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: -1151.61780725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4317 -3.3274 0.0614 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8490 -168.1802 -152.5204 -1.4962 2.1238 -14.1218

JOB |

Energies

Energy Value Units
SCF Done: -1151.61778369 Eh
Zero-point correction 0.457126 Eh
Thermal correction to Energy 0.484226 Eh
Thermal correction to Enthalpy 0.485170 Eh
Thermal correction to Gibbs Free Energy 0.394909 Eh
Sum of electronic and zero-point Energies -1151.160658 Eh
Sum of electronic and thermal Energies -1151.133558 Eh
Sum of electronic and thermal Enthalpies -1151.132613 Eh
Sum of electronic and thermal Free Energies -1151.222874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0969 3.4522 0.0361 3.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5525 -167.8275 -152.6352 -2.1242 -0.7889 14.3197

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