GENERAL INFO

Title: 000126386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 2
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: -933.390377795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5455 -0.1564 0.3447 2.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2032 -108.3521 -129.9393 -7.1264 19.5854 7.1230

JOB |

Energies

Energy Value Units
SCF Done: -933.390372525 Eh
Zero-point correction 0.302326 Eh
Thermal correction to Energy 0.321863 Eh
Thermal correction to Enthalpy 0.322807 Eh
Thermal correction to Gibbs Free Energy 0.253194 Eh
Sum of electronic and zero-point Energies -933.088047 Eh
Sum of electronic and thermal Energies -933.068510 Eh
Sum of electronic and thermal Enthalpies -933.067565 Eh
Sum of electronic and thermal Free Energies -933.137179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 0.1449 -0.3558 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5269 -107.3559 -130.9874 5.3402 -19.9988 5.2671

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