GENERAL INFO

Title: 000018675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -669.078053308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8470 0.3676 -0.9865 1.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5969 -85.6261 -91.5895 -1.3916 8.6651 -2.4424

JOB |

Energies

Energy Value Units
SCF Done: -669.078013020 Eh
Zero-point correction 0.289902 Eh
Thermal correction to Energy 0.306689 Eh
Thermal correction to Enthalpy 0.307633 Eh
Thermal correction to Gibbs Free Energy 0.244171 Eh
Sum of electronic and zero-point Energies -668.788111 Eh
Sum of electronic and thermal Energies -668.771324 Eh
Sum of electronic and thermal Enthalpies -668.770380 Eh
Sum of electronic and thermal Free Energies -668.833842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8216 0.4457 -0.9759 1.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0062 -85.4812 -92.0918 -1.5601 8.1137 -1.8040

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