GENERAL INFO

Title: 000158473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1201.94542694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 1.0709 -2.4898 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5512 -167.7411 -170.5175 33.2755 -8.6567 -4.8194

JOB |

Energies

Energy Value Units
SCF Done: -1201.94536347 Eh
Zero-point correction 0.454530 Eh
Thermal correction to Energy 0.481518 Eh
Thermal correction to Enthalpy 0.482462 Eh
Thermal correction to Gibbs Free Energy 0.394554 Eh
Sum of electronic and zero-point Energies -1201.490834 Eh
Sum of electronic and thermal Energies -1201.463845 Eh
Sum of electronic and thermal Enthalpies -1201.462901 Eh
Sum of electronic and thermal Free Energies -1201.550809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4693 1.4951 2.2613 2.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3105 -166.4859 -172.2105 -34.3764 -3.4415 4.2381

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