GENERAL INFO

Title: 000106630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1202.25659414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 -0.8755 -0.4896 1.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7831 -146.8734 -141.4312 -21.8344 -0.4770 5.9673

JOB |

Energies

Energy Value Units
SCF Done: -1202.25656853 Eh
Zero-point correction 0.466209 Eh
Thermal correction to Energy 0.493661 Eh
Thermal correction to Enthalpy 0.494605 Eh
Thermal correction to Gibbs Free Energy 0.404880 Eh
Sum of electronic and zero-point Energies -1201.790359 Eh
Sum of electronic and thermal Energies -1201.762907 Eh
Sum of electronic and thermal Enthalpies -1201.761963 Eh
Sum of electronic and thermal Free Energies -1201.851688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9432 0.6915 -0.2396 1.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
6.6841 -139.7270 -151.5044 5.5633 2.1624 -4.2817

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