GENERAL INFO

Title: 000004913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 1
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: -746.477919156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7044 3.6970 -2.0014 5.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4159 -97.8660 -108.2592 0.4116 -2.1357 -1.3954

JOB |

Energies

Energy Value Units
SCF Done: -746.477850540 Eh
Zero-point correction 0.324281 Eh
Thermal correction to Energy 0.342392 Eh
Thermal correction to Enthalpy 0.343336 Eh
Thermal correction to Gibbs Free Energy 0.275363 Eh
Sum of electronic and zero-point Energies -746.153570 Eh
Sum of electronic and thermal Energies -746.135458 Eh
Sum of electronic and thermal Enthalpies -746.134514 Eh
Sum of electronic and thermal Free Energies -746.202487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7405 -3.9476 1.3483 5.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7562 -97.8141 -108.8302 -1.3865 1.2262 0.8138

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