GENERAL INFO

Title: 000277222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.664107913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4974 -3.8093 -1.5812 6.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0585 -111.5772 -117.5172 7.1794 -11.4135 6.9099

JOB |

Energies

Energy Value Units
SCF Done: -859.664105155 Eh
Zero-point correction 0.331761 Eh
Thermal correction to Energy 0.352788 Eh
Thermal correction to Enthalpy 0.353733 Eh
Thermal correction to Gibbs Free Energy 0.280742 Eh
Sum of electronic and zero-point Energies -859.332344 Eh
Sum of electronic and thermal Energies -859.311317 Eh
Sum of electronic and thermal Enthalpies -859.310373 Eh
Sum of electronic and thermal Free Energies -859.383363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4104 -4.0691 1.1845 6.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7987 -110.9146 -119.0405 -6.7302 -11.6431 -6.5372

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