GENERAL INFO

Title: 000280075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174945
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: -858.236278692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1447 3.0571 -3.3433 6.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9986 -118.9750 -118.5482 10.3143 0.7011 9.7020

JOB |

Energies

Energy Value Units
SCF Done: -858.236305740 Eh
Zero-point correction 0.296966 Eh
Thermal correction to Energy 0.315784 Eh
Thermal correction to Enthalpy 0.316728 Eh
Thermal correction to Gibbs Free Energy 0.247226 Eh
Sum of electronic and zero-point Energies -857.939340 Eh
Sum of electronic and thermal Energies -857.920522 Eh
Sum of electronic and thermal Enthalpies -857.919578 Eh
Sum of electronic and thermal Free Energies -857.989080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 5.2656 -2.4067 6.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6297 -125.6946 -113.8957 -4.3108 5.9945 5.6540

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