GENERAL INFO

Title: 000156868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 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: -667.984397114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4736 4.5949 -1.8786 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0170 -85.6270 -94.6581 3.8573 2.4556 5.9753

JOB |

Energies

Energy Value Units
SCF Done: -667.984455689 Eh
Zero-point correction 0.269358 Eh
Thermal correction to Energy 0.285557 Eh
Thermal correction to Enthalpy 0.286501 Eh
Thermal correction to Gibbs Free Energy 0.223399 Eh
Sum of electronic and zero-point Energies -667.715098 Eh
Sum of electronic and thermal Energies -667.698899 Eh
Sum of electronic and thermal Enthalpies -667.697955 Eh
Sum of electronic and thermal Free Energies -667.761057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4753 -4.0490 -2.8703 6.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6534 -83.6346 -97.2209 3.6474 -2.0207 -3.8104

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