GENERAL INFO

Title: 000201947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121530
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: -1319.08493734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6770 4.9301 0.5623 6.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0365 -162.7701 -173.7606 28.8876 -10.6141 -9.5153

JOB |

Energies

Energy Value Units
SCF Done: -1319.08489541 Eh
Zero-point correction 0.476223 Eh
Thermal correction to Energy 0.505969 Eh
Thermal correction to Enthalpy 0.506914 Eh
Thermal correction to Gibbs Free Energy 0.410712 Eh
Sum of electronic and zero-point Energies -1318.608672 Eh
Sum of electronic and thermal Energies -1318.578926 Eh
Sum of electronic and thermal Enthalpies -1318.577982 Eh
Sum of electronic and thermal Free Energies -1318.674183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2600 2.6837 0.3278 6.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1521 -146.9559 -178.3795 6.3614 -10.0755 -8.4964

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