GENERAL INFO

Title: 000297079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31N3O4
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: -1320.40812926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5318 -0.7819 0.7317 1.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7441 -174.1163 -169.7826 3.4457 3.4346 -2.1647

JOB |

Energies

Energy Value Units
SCF Done: -1320.40812685 Eh
Zero-point correction 0.502676 Eh
Thermal correction to Energy 0.531119 Eh
Thermal correction to Enthalpy 0.532063 Eh
Thermal correction to Gibbs Free Energy 0.441964 Eh
Sum of electronic and zero-point Energies -1319.905451 Eh
Sum of electronic and thermal Energies -1319.877008 Eh
Sum of electronic and thermal Enthalpies -1319.876064 Eh
Sum of electronic and thermal Free Energies -1319.966163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 0.8019 0.7365 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7397 -174.3646 -169.7312 4.1888 -2.9091 2.2041

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