GENERAL INFO

Title: 000207764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1393.12984041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9355 -1.2499 -4.4332 6.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3628 -155.9743 -172.5650 -7.2150 24.5551 -12.3670

JOB |

Energies

Energy Value Units
SCF Done: -1393.12978573 Eh
Zero-point correction 0.460469 Eh
Thermal correction to Energy 0.490538 Eh
Thermal correction to Enthalpy 0.491482 Eh
Thermal correction to Gibbs Free Energy 0.397417 Eh
Sum of electronic and zero-point Energies -1392.669316 Eh
Sum of electronic and thermal Energies -1392.639248 Eh
Sum of electronic and thermal Enthalpies -1392.638303 Eh
Sum of electronic and thermal Free Energies -1392.732369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6849 -0.7366 4.8050 6.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2345 -154.8442 -180.0442 11.6364 -21.5901 -2.6246

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