GENERAL INFO

Title: 000208114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122300
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: -1393.13757443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6940 -1.8182 -0.8286 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2114 -166.8022 -180.7826 -10.6171 6.7696 -3.0023

JOB |

Energies

Energy Value Units
SCF Done: -1393.13751557 Eh
Zero-point correction 0.461336 Eh
Thermal correction to Energy 0.490979 Eh
Thermal correction to Enthalpy 0.491924 Eh
Thermal correction to Gibbs Free Energy 0.397476 Eh
Sum of electronic and zero-point Energies -1392.676179 Eh
Sum of electronic and thermal Energies -1392.646536 Eh
Sum of electronic and thermal Enthalpies -1392.645592 Eh
Sum of electronic and thermal Free Energies -1392.740039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 1.1064 1.9982 3.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0840 -168.0760 -178.5283 11.7125 4.4377 6.6123

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