GENERAL INFO

Title: 000048860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1024.21129215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 1.8316 -3.3348 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8895 -114.8085 -134.1273 -5.7331 -7.2497 0.9328

JOB |

Energies

Energy Value Units
SCF Done: -1024.21131901 Eh
Zero-point correction 0.359256 Eh
Thermal correction to Energy 0.381499 Eh
Thermal correction to Enthalpy 0.382444 Eh
Thermal correction to Gibbs Free Energy 0.306200 Eh
Sum of electronic and zero-point Energies -1023.852063 Eh
Sum of electronic and thermal Energies -1023.829820 Eh
Sum of electronic and thermal Enthalpies -1023.828875 Eh
Sum of electronic and thermal Free Energies -1023.905119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4747 -1.8497 3.3373 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7237 -115.8868 -134.0101 5.7277 7.8887 0.4977

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