GENERAL INFO

Title: 000208949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.752619020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3965 -3.9464 -0.8493 5.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8918 -90.1599 -105.2030 -8.9026 9.3013 14.5237

JOB |

Energies

Energy Value Units
SCF Done: -895.752578702 Eh
Zero-point correction 0.310226 Eh
Thermal correction to Energy 0.328559 Eh
Thermal correction to Enthalpy 0.329503 Eh
Thermal correction to Gibbs Free Energy 0.262974 Eh
Sum of electronic and zero-point Energies -895.442353 Eh
Sum of electronic and thermal Energies -895.424020 Eh
Sum of electronic and thermal Enthalpies -895.423076 Eh
Sum of electronic and thermal Free Energies -895.489605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8551 3.0097 0.1940 4.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3821 -82.3334 -115.9681 -0.9371 -3.0926 2.7352

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