GENERAL INFO

Title: 000047405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 O 4
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: -1319.14927625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1702 3.4162 -2.9948 4.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4146 -145.5629 -170.6308 -4.4706 -16.3994 9.3793

JOB |

Energies

Energy Value Units
SCF Done: -1319.14932235 Eh
Zero-point correction 0.478763 Eh
Thermal correction to Energy 0.507646 Eh
Thermal correction to Enthalpy 0.508591 Eh
Thermal correction to Gibbs Free Energy 0.415331 Eh
Sum of electronic and zero-point Energies -1318.670560 Eh
Sum of electronic and thermal Energies -1318.641676 Eh
Sum of electronic and thermal Enthalpies -1318.640732 Eh
Sum of electronic and thermal Free Energies -1318.733992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 2.0975 4.0330 4.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0933 -138.6939 -171.6912 3.6515 -13.9643 -2.3267

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