GENERAL INFO

Title: 000215951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O
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: -858.291739544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2115 -1.8283 1.8893 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7887 -120.9569 -115.9553 3.7138 -2.7836 -0.9765

JOB |

Energies

Energy Value Units
SCF Done: -858.291777269 Eh
Zero-point correction 0.301029 Eh
Thermal correction to Energy 0.318128 Eh
Thermal correction to Enthalpy 0.319072 Eh
Thermal correction to Gibbs Free Energy 0.255723 Eh
Sum of electronic and zero-point Energies -857.990748 Eh
Sum of electronic and thermal Energies -857.973650 Eh
Sum of electronic and thermal Enthalpies -857.972705 Eh
Sum of electronic and thermal Free Energies -858.036054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2425 -0.1058 2.5882 4.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3538 -119.9131 -117.9894 -1.0680 -3.4768 2.9166

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