GENERAL INFO

Title: 000258333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O
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: -784.524396511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0584 3.5641 -0.6323 3.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4677 -98.8839 -114.0384 -25.9243 4.4554 0.8856

JOB |

Energies

Energy Value Units
SCF Done: -784.524387204 Eh
Zero-point correction 0.331945 Eh
Thermal correction to Energy 0.349348 Eh
Thermal correction to Enthalpy 0.350292 Eh
Thermal correction to Gibbs Free Energy 0.284419 Eh
Sum of electronic and zero-point Energies -784.192442 Eh
Sum of electronic and thermal Energies -784.175039 Eh
Sum of electronic and thermal Enthalpies -784.174095 Eh
Sum of electronic and thermal Free Energies -784.239968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0547 -3.5736 0.5834 3.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7833 -99.0459 -113.8060 25.5730 -4.0971 0.5699

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