GENERAL INFO

Title: 000044444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -743.109977148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3496 -4.8828 -1.3624 6.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6827 -100.2205 -84.8948 -17.1476 -6.1773 -3.6713

JOB |

Energies

Energy Value Units
SCF Done: -743.109973409 Eh
Zero-point correction 0.272560 Eh
Thermal correction to Energy 0.289640 Eh
Thermal correction to Enthalpy 0.290584 Eh
Thermal correction to Gibbs Free Energy 0.226140 Eh
Sum of electronic and zero-point Energies -742.837413 Eh
Sum of electronic and thermal Energies -742.820333 Eh
Sum of electronic and thermal Enthalpies -742.819389 Eh
Sum of electronic and thermal Free Energies -742.883834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0058 -4.8506 2.0872 6.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9310 -94.1930 -89.2433 15.4740 -9.4133 7.0825

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