GENERAL INFO

Title: 000257315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2
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: -935.800817252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4437 -2.6802 -0.9738 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6596 -124.4597 -116.8816 2.7551 4.1365 -2.5512

JOB |

Energies

Energy Value Units
SCF Done: -935.800851394 Eh
Zero-point correction 0.344768 Eh
Thermal correction to Energy 0.365926 Eh
Thermal correction to Enthalpy 0.366870 Eh
Thermal correction to Gibbs Free Energy 0.293254 Eh
Sum of electronic and zero-point Energies -935.456083 Eh
Sum of electronic and thermal Energies -935.434925 Eh
Sum of electronic and thermal Enthalpies -935.433981 Eh
Sum of electronic and thermal Free Energies -935.507597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 2.7593 0.7012 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5422 -125.0027 -116.7839 -2.6338 -4.0003 -2.0431

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