GENERAL INFO

Title: 000053068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33585
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: -1283.68506139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2221 0.0376 -0.4260 1.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6752 -147.7457 -168.0715 0.6596 1.8766 -6.3503

JOB |

Energies

Energy Value Units
SCF Done: -1283.68508696 Eh
Zero-point correction 0.447952 Eh
Thermal correction to Energy 0.476438 Eh
Thermal correction to Enthalpy 0.477382 Eh
Thermal correction to Gibbs Free Energy 0.389304 Eh
Sum of electronic and zero-point Energies -1283.237135 Eh
Sum of electronic and thermal Energies -1283.208649 Eh
Sum of electronic and thermal Enthalpies -1283.207705 Eh
Sum of electronic and thermal Free Energies -1283.295783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 -0.0247 -0.4257 1.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7124 -147.5106 -168.2899 0.8113 -1.9877 5.9596

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