GENERAL INFO

Title: 000050922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32629
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: -820.393465730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8089 1.3451 -2.8286 3.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1821 -103.8354 -111.1533 12.9394 -4.2057 -1.5342

JOB |

Energies

Energy Value Units
SCF Done: -820.393439934 Eh
Zero-point correction 0.304770 Eh
Thermal correction to Energy 0.324251 Eh
Thermal correction to Enthalpy 0.325195 Eh
Thermal correction to Gibbs Free Energy 0.255239 Eh
Sum of electronic and zero-point Energies -820.088670 Eh
Sum of electronic and thermal Energies -820.069189 Eh
Sum of electronic and thermal Enthalpies -820.068245 Eh
Sum of electronic and thermal Free Energies -820.138201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9124 -2.3771 1.9430 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5069 -105.7681 -111.2112 -10.9361 -1.1713 1.6133

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