GENERAL INFO

Title: 000042253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -820.381226343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0563 0.4808 -0.2457 1.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8980 -113.7771 -110.4679 -6.6641 -0.1106 5.9369

JOB |

Energies

Energy Value Units
SCF Done: -820.381173139 Eh
Zero-point correction 0.307476 Eh
Thermal correction to Energy 0.324071 Eh
Thermal correction to Enthalpy 0.325015 Eh
Thermal correction to Gibbs Free Energy 0.261382 Eh
Sum of electronic and zero-point Energies -820.073697 Eh
Sum of electronic and thermal Energies -820.057102 Eh
Sum of electronic and thermal Enthalpies -820.056158 Eh
Sum of electronic and thermal Free Energies -820.119792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0561 0.5061 -0.1900 1.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4265 -115.1620 -109.0679 -6.7426 -0.9789 5.3972

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