GENERAL INFO

Title: 000208786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -745.298067093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0895 8.1698 2.2366 9.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3125 -111.7319 -102.0098 7.3442 0.7294 -2.7012

JOB |

Energies

Energy Value Units
SCF Done: -745.297860201 Eh
Zero-point correction 0.307261 Eh
Thermal correction to Energy 0.321678 Eh
Thermal correction to Enthalpy 0.322622 Eh
Thermal correction to Gibbs Free Energy 0.264890 Eh
Sum of electronic and zero-point Energies -744.990599 Eh
Sum of electronic and thermal Energies -744.976183 Eh
Sum of electronic and thermal Enthalpies -744.975238 Eh
Sum of electronic and thermal Free Energies -745.032970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8898 -8.5223 -0.5649 9.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3056 -114.2086 -101.2483 -7.4458 0.7984 0.2471

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