GENERAL INFO

Title: 000099350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4
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: -1071.53374698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 -3.3073 -4.1725 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2208 -154.1073 -145.2355 -7.1574 0.5956 3.9629

JOB |

Energies

Energy Value Units
SCF Done: -1071.53371400 Eh
Zero-point correction 0.437329 Eh
Thermal correction to Energy 0.459464 Eh
Thermal correction to Enthalpy 0.460408 Eh
Thermal correction to Gibbs Free Energy 0.384228 Eh
Sum of electronic and zero-point Energies -1071.096385 Eh
Sum of electronic and thermal Energies -1071.074250 Eh
Sum of electronic and thermal Enthalpies -1071.073306 Eh
Sum of electronic and thermal Free Energies -1071.149486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1465 -3.3407 4.0105 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0969 -151.2985 -145.6419 10.1129 0.5815 -4.3883

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