GENERAL INFO

Title: 000094418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 5 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: -1464.53593590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3709 1.7415 0.9512 4.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3886 -196.6323 -176.2703 11.0655 -16.0106 5.1196

JOB |

Energies

Energy Value Units
SCF Done: -1464.53581408 Eh
Zero-point correction 0.465192 Eh
Thermal correction to Energy 0.496343 Eh
Thermal correction to Enthalpy 0.497288 Eh
Thermal correction to Gibbs Free Energy 0.395831 Eh
Sum of electronic and zero-point Energies -1464.070622 Eh
Sum of electronic and thermal Energies -1464.039471 Eh
Sum of electronic and thermal Enthalpies -1464.038527 Eh
Sum of electronic and thermal Free Energies -1464.139983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7575 0.4170 -0.4854 4.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6362 -190.9971 -180.4714 3.8559 -19.0746 -3.7343

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