GENERAL INFO

Title: 000096104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -914.844234461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9752 -4.1045 0.5533 8.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2766 -119.7001 -119.1967 -11.5902 1.8890 -0.7611

JOB |

Energies

Energy Value Units
SCF Done: -914.844295926 Eh
Zero-point correction 0.348229 Eh
Thermal correction to Energy 0.369680 Eh
Thermal correction to Enthalpy 0.370624 Eh
Thermal correction to Gibbs Free Energy 0.293866 Eh
Sum of electronic and zero-point Energies -914.496067 Eh
Sum of electronic and thermal Energies -914.474616 Eh
Sum of electronic and thermal Enthalpies -914.473672 Eh
Sum of electronic and thermal Free Energies -914.550430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8203 4.3876 0.5879 8.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0284 -120.6652 -119.1602 -14.1269 -2.0013 0.7353

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