GENERAL INFO

Title: 000294153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.333543221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8246 0.7963 3.3264 5.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2435 -98.9617 -110.1217 -5.4275 -16.1418 -2.3905

JOB |

Energies

Energy Value Units
SCF Done: -767.333644597 Eh
Zero-point correction 0.323932 Eh
Thermal correction to Energy 0.340733 Eh
Thermal correction to Enthalpy 0.341677 Eh
Thermal correction to Gibbs Free Energy 0.277714 Eh
Sum of electronic and zero-point Energies -767.009713 Eh
Sum of electronic and thermal Energies -766.992912 Eh
Sum of electronic and thermal Enthalpies -766.991968 Eh
Sum of electronic and thermal Free Energies -767.055930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9171 -0.1383 3.2844 5.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7115 -98.3792 -109.7818 -2.8079 16.6314 0.2660

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