GENERAL INFO

Title: 000126953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1502.29554222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1777 6.9105 6.1786 11.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5109 -174.2910 -186.4197 31.1390 0.8376 11.0119

JOB |

Energies

Energy Value Units
SCF Done: -1502.29542839 Eh
Zero-point correction 0.465614 Eh
Thermal correction to Energy 0.496137 Eh
Thermal correction to Enthalpy 0.497081 Eh
Thermal correction to Gibbs Free Energy 0.401699 Eh
Sum of electronic and zero-point Energies -1501.829814 Eh
Sum of electronic and thermal Energies -1501.799292 Eh
Sum of electronic and thermal Enthalpies -1501.798347 Eh
Sum of electronic and thermal Free Energies -1501.893730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1872 9.1864 -3.8427 11.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6328 -175.7312 -191.7068 -34.4267 -4.1282 1.5650

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