GENERAL INFO

Title: 000126000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 5
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: -1283.78876780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9009 -1.3760 -4.7885 5.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4668 -168.7578 -159.3165 2.3858 -28.1938 2.3098

JOB |

Energies

Energy Value Units
SCF Done: -1283.78866115 Eh
Zero-point correction 0.447389 Eh
Thermal correction to Energy 0.475261 Eh
Thermal correction to Enthalpy 0.476206 Eh
Thermal correction to Gibbs Free Energy 0.383793 Eh
Sum of electronic and zero-point Energies -1283.341273 Eh
Sum of electronic and thermal Energies -1283.313400 Eh
Sum of electronic and thermal Enthalpies -1283.312455 Eh
Sum of electronic and thermal Free Energies -1283.404868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8394 4.9150 0.9451 5.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0240 -160.2370 -169.6736 24.4380 15.3449 1.5123

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