GENERAL INFO

Title: 000031022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 4
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: -1246.64235384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9847 0.2952 1.4486 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7960 -156.2047 -158.3991 6.8695 4.6667 -3.4798

JOB |

Energies

Energy Value Units
SCF Done: -1246.64247828 Eh
Zero-point correction 0.452521 Eh
Thermal correction to Energy 0.478356 Eh
Thermal correction to Enthalpy 0.479301 Eh
Thermal correction to Gibbs Free Energy 0.395011 Eh
Sum of electronic and zero-point Energies -1246.189957 Eh
Sum of electronic and thermal Energies -1246.164122 Eh
Sum of electronic and thermal Enthalpies -1246.163178 Eh
Sum of electronic and thermal Free Energies -1246.247467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9643 0.3854 -1.4695 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0771 -155.3437 -160.2185 -5.5771 -5.9174 -2.7451

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