GENERAL INFO

Title: 000096411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -784.526120944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6371 -0.1849 2.9739 3.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8025 -104.7988 -108.0994 2.1865 -10.4816 -0.3760

JOB |

Energies

Energy Value Units
SCF Done: -784.526035543 Eh
Zero-point correction 0.333451 Eh
Thermal correction to Energy 0.350721 Eh
Thermal correction to Enthalpy 0.351665 Eh
Thermal correction to Gibbs Free Energy 0.287822 Eh
Sum of electronic and zero-point Energies -784.192585 Eh
Sum of electronic and thermal Energies -784.175315 Eh
Sum of electronic and thermal Enthalpies -784.174370 Eh
Sum of electronic and thermal Free Energies -784.238214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 2.7404 -1.0443 3.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7486 -107.7047 -105.7263 -9.7445 2.0081 1.6640

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