GENERAL INFO

Title: 000147970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80540
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1068.31593685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3057 0.2513 1.4407 2.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8100 -133.4532 -146.9769 17.6672 -8.0606 8.5494

JOB |

Energies

Energy Value Units
SCF Done: -1068.31592887 Eh
Zero-point correction 0.394549 Eh
Thermal correction to Energy 0.419423 Eh
Thermal correction to Enthalpy 0.420368 Eh
Thermal correction to Gibbs Free Energy 0.337866 Eh
Sum of electronic and zero-point Energies -1067.921379 Eh
Sum of electronic and thermal Energies -1067.896505 Eh
Sum of electronic and thermal Enthalpies -1067.895561 Eh
Sum of electronic and thermal Free Energies -1067.978063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2751 0.3592 1.4663 2.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8417 -131.9153 -147.4060 18.8383 -7.7591 8.1244

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