GENERAL INFO

Title: 000004342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -898.945308087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6474 -7.1194 1.6333 7.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0383 -118.2931 -123.3302 16.7573 -3.7592 -0.2612

JOB |

Energies

Energy Value Units
SCF Done: -898.945300419 Eh
Zero-point correction 0.361818 Eh
Thermal correction to Energy 0.383913 Eh
Thermal correction to Enthalpy 0.384857 Eh
Thermal correction to Gibbs Free Energy 0.307012 Eh
Sum of electronic and zero-point Energies -898.583482 Eh
Sum of electronic and thermal Energies -898.561387 Eh
Sum of electronic and thermal Enthalpies -898.560443 Eh
Sum of electronic and thermal Free Energies -898.638288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4698 -7.3321 -0.3843 7.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2896 -117.4308 -123.2559 19.1340 0.2588 -0.6440

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