GENERAL INFO

Title: 000189224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117187
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: -820.387795744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6759 -0.0926 -0.4207 1.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9280 -101.0792 -106.6431 -3.6976 -2.3528 -1.2988

JOB |

Energies

Energy Value Units
SCF Done: -820.387771201 Eh
Zero-point correction 0.305080 Eh
Thermal correction to Energy 0.324320 Eh
Thermal correction to Enthalpy 0.325265 Eh
Thermal correction to Gibbs Free Energy 0.254913 Eh
Sum of electronic and zero-point Energies -820.082691 Eh
Sum of electronic and thermal Energies -820.063451 Eh
Sum of electronic and thermal Enthalpies -820.062507 Eh
Sum of electronic and thermal Free Energies -820.132859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6814 -0.3138 0.2597 1.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2800 -101.6898 -108.1728 -2.3129 -0.2080 -0.1239

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