GENERAL INFO

Title: 000194372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 1
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: -931.869662940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7537 -5.9357 -1.6810 6.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6657 -126.6226 -125.1060 2.1015 3.1130 -5.5204

JOB |

Energies

Energy Value Units
SCF Done: -931.869681255 Eh
Zero-point correction 0.348187 Eh
Thermal correction to Energy 0.368095 Eh
Thermal correction to Enthalpy 0.369039 Eh
Thermal correction to Gibbs Free Energy 0.298913 Eh
Sum of electronic and zero-point Energies -931.521495 Eh
Sum of electronic and thermal Energies -931.501586 Eh
Sum of electronic and thermal Enthalpies -931.500642 Eh
Sum of electronic and thermal Free Energies -931.570768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 6.3024 0.8659 6.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6023 -125.8322 -123.8732 -5.4984 -3.2977 -4.7555

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