GENERAL INFO

Title: 000209564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122854
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: -745.265432741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5569 -4.8324 -1.0714 5.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7778 -106.2937 -96.7116 -3.9615 4.3861 -1.9349

JOB |

Energies

Energy Value Units
SCF Done: -745.265404801 Eh
Zero-point correction 0.303715 Eh
Thermal correction to Energy 0.320709 Eh
Thermal correction to Enthalpy 0.321653 Eh
Thermal correction to Gibbs Free Energy 0.257052 Eh
Sum of electronic and zero-point Energies -744.961690 Eh
Sum of electronic and thermal Energies -744.944696 Eh
Sum of electronic and thermal Enthalpies -744.943752 Eh
Sum of electronic and thermal Free Energies -745.008353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9468 5.0062 0.9819 5.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2695 -105.0783 -96.9612 4.7343 -4.4171 -2.0437

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