GENERAL INFO

Title: 000048880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30068
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: -914.967038404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4519 1.3489 -0.2417 6.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4650 -110.5060 -122.6395 -4.2942 1.6986 -0.9575

JOB |

Energies

Energy Value Units
SCF Done: -914.967024095 Eh
Zero-point correction 0.348405 Eh
Thermal correction to Energy 0.369470 Eh
Thermal correction to Enthalpy 0.370414 Eh
Thermal correction to Gibbs Free Energy 0.297357 Eh
Sum of electronic and zero-point Energies -914.618619 Eh
Sum of electronic and thermal Energies -914.597554 Eh
Sum of electronic and thermal Enthalpies -914.596610 Eh
Sum of electronic and thermal Free Energies -914.669667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5639 -0.6352 0.1154 6.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9068 -109.4895 -122.6203 3.3036 -1.3894 -0.9502

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