GENERAL INFO

Title: 000147797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1216.99706605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 -4.3320 5.0922 6.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6185 -139.5551 -157.7301 -7.5743 -4.8317 7.7360

JOB |

Energies

Energy Value Units
SCF Done: -1216.99708681 Eh
Zero-point correction 0.435365 Eh
Thermal correction to Energy 0.463079 Eh
Thermal correction to Enthalpy 0.464023 Eh
Thermal correction to Gibbs Free Energy 0.374395 Eh
Sum of electronic and zero-point Energies -1216.561722 Eh
Sum of electronic and thermal Energies -1216.534008 Eh
Sum of electronic and thermal Enthalpies -1216.533064 Eh
Sum of electronic and thermal Free Energies -1216.622692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3569 4.6489 -4.8010 6.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3786 -140.3662 -156.7615 7.4543 5.5259 9.5209

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