GENERAL INFO

Title: 000059839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 5 O 1
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: -1204.33059643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7713 1.3416 -5.5209 6.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8961 -157.2097 -175.2916 8.5560 5.6963 -4.0502

JOB |

Energies

Energy Value Units
SCF Done: -1204.33059819 Eh
Zero-point correction 0.498799 Eh
Thermal correction to Energy 0.527790 Eh
Thermal correction to Enthalpy 0.528734 Eh
Thermal correction to Gibbs Free Energy 0.436122 Eh
Sum of electronic and zero-point Energies -1203.831799 Eh
Sum of electronic and thermal Energies -1203.802809 Eh
Sum of electronic and thermal Enthalpies -1203.801864 Eh
Sum of electronic and thermal Free Energies -1203.894476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7720 -1.6267 -5.4435 6.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5241 -156.7839 -175.9670 8.2486 -5.5071 3.2363

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