GENERAL INFO

Title: 000154118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 6 O 2
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: -1331.22372713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3610 2.9844 -0.4185 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3680 -158.6574 -171.1773 17.4794 -2.3745 11.0564

JOB |

Energies

Energy Value Units
SCF Done: -1331.22370123 Eh
Zero-point correction 0.453211 Eh
Thermal correction to Energy 0.481218 Eh
Thermal correction to Enthalpy 0.482162 Eh
Thermal correction to Gibbs Free Energy 0.390573 Eh
Sum of electronic and zero-point Energies -1330.770491 Eh
Sum of electronic and thermal Energies -1330.742483 Eh
Sum of electronic and thermal Enthalpies -1330.741539 Eh
Sum of electronic and thermal Free Energies -1330.833128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5124 -2.8413 -0.7558 3.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7243 -153.8145 -173.5111 15.8584 4.8767 -8.1511

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