GENERAL INFO

Title: 000190269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1067.86371760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -4.9381 0.0183 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
153.5259 -122.9318 -114.0165 0.2692 24.7413 0.0488

JOB |

Energies

Energy Value Units
SCF Done: -1067.86369787 Eh
Zero-point correction 0.399140 Eh
Thermal correction to Energy 0.423668 Eh
Thermal correction to Enthalpy 0.424612 Eh
Thermal correction to Gibbs Free Energy 0.341984 Eh
Sum of electronic and zero-point Energies -1067.464557 Eh
Sum of electronic and thermal Energies -1067.440030 Eh
Sum of electronic and thermal Enthalpies -1067.439086 Eh
Sum of electronic and thermal Free Energies -1067.521714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.1193 -0.0857 4.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
152.0645 -123.6988 -112.5605 -0.6572 31.6283 -0.2299

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