GENERAL INFO

Title: 000110653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1074.48926239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 0.0852 0.0535 0.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2413 -103.8955 -118.3734 -32.0690 -2.1543 3.0131

JOB |

Energies

Energy Value Units
SCF Done: -1074.48918662 Eh
Zero-point correction 0.508423 Eh
Thermal correction to Energy 0.532973 Eh
Thermal correction to Enthalpy 0.533917 Eh
Thermal correction to Gibbs Free Energy 0.452113 Eh
Sum of electronic and zero-point Energies -1073.980764 Eh
Sum of electronic and thermal Energies -1073.956214 Eh
Sum of electronic and thermal Enthalpies -1073.955270 Eh
Sum of electronic and thermal Free Energies -1074.037074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0535 -0.2026 0.0575 0.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3901 -107.0861 -118.0379 30.6355 -4.1700 -4.1430

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