GENERAL INFO

Title: 000154500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 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: -1221.82491110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7309 -1.5654 -0.2209 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3005 -168.0596 -167.0478 0.4184 -5.9210 -0.7153

JOB |

Energies

Energy Value Units
SCF Done: -1221.82484487 Eh
Zero-point correction 0.442654 Eh
Thermal correction to Energy 0.468889 Eh
Thermal correction to Enthalpy 0.469833 Eh
Thermal correction to Gibbs Free Energy 0.384407 Eh
Sum of electronic and zero-point Energies -1221.382191 Eh
Sum of electronic and thermal Energies -1221.355956 Eh
Sum of electronic and thermal Enthalpies -1221.355012 Eh
Sum of electronic and thermal Free Energies -1221.440438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6999 -1.6139 0.0484 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1257 -168.5632 -166.8161 -0.6117 -6.0079 -0.3483

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