GENERAL INFO

Title: 000077271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 3 O 1
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: -1132.94829125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8262 0.5689 -1.6034 1.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7368 -156.8758 -152.7369 -1.2627 -7.9361 8.1068

JOB |

Energies

Energy Value Units
SCF Done: -1132.94831209 Eh
Zero-point correction 0.497564 Eh
Thermal correction to Energy 0.522770 Eh
Thermal correction to Enthalpy 0.523714 Eh
Thermal correction to Gibbs Free Energy 0.437483 Eh
Sum of electronic and zero-point Energies -1132.450748 Eh
Sum of electronic and thermal Energies -1132.425542 Eh
Sum of electronic and thermal Enthalpies -1132.424598 Eh
Sum of electronic and thermal Free Energies -1132.510829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8302 -0.3256 -1.6677 1.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3748 -154.6725 -154.7558 -1.6275 6.8375 -8.8237

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