GENERAL INFO

Title: 000039521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26254
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: -820.409012470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3092 0.2879 5.0735 5.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6480 -109.2499 -109.7780 10.6700 6.0316 -1.5089

JOB |

Energies

Energy Value Units
SCF Done: -820.408965521 Eh
Zero-point correction 0.304017 Eh
Thermal correction to Energy 0.323948 Eh
Thermal correction to Enthalpy 0.324892 Eh
Thermal correction to Gibbs Free Energy 0.253229 Eh
Sum of electronic and zero-point Energies -820.104949 Eh
Sum of electronic and thermal Energies -820.085017 Eh
Sum of electronic and thermal Enthalpies -820.084073 Eh
Sum of electronic and thermal Free Energies -820.155736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 -5.0233 0.2279 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2421 -109.3491 -109.8209 8.9866 6.9153 -1.5555

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