GENERAL INFO

Title: 000155689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95885
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: -820.451183689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3894 6.6125 -4.3748 8.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9912 -103.8073 -113.1084 -13.0837 -2.9439 -1.2907

JOB |

Energies

Energy Value Units
SCF Done: -820.451198608 Eh
Zero-point correction 0.306267 Eh
Thermal correction to Energy 0.324978 Eh
Thermal correction to Enthalpy 0.325922 Eh
Thermal correction to Gibbs Free Energy 0.256072 Eh
Sum of electronic and zero-point Energies -820.144931 Eh
Sum of electronic and thermal Energies -820.126221 Eh
Sum of electronic and thermal Enthalpies -820.125277 Eh
Sum of electronic and thermal Free Energies -820.195127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4146 7.0863 -3.5468 8.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3233 -103.7411 -113.9990 -13.6055 -3.9073 0.4001

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