GENERAL INFO

Title: 000140806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -823.956762651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1233 -3.2773 0.6696 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7378 -117.4381 -112.5563 -2.0839 1.2642 -2.8694

JOB |

Energies

Energy Value Units
SCF Done: -823.956724562 Eh
Zero-point correction 0.287529 Eh
Thermal correction to Energy 0.305610 Eh
Thermal correction to Enthalpy 0.306554 Eh
Thermal correction to Gibbs Free Energy 0.241117 Eh
Sum of electronic and zero-point Energies -823.669195 Eh
Sum of electronic and thermal Energies -823.651115 Eh
Sum of electronic and thermal Enthalpies -823.650171 Eh
Sum of electronic and thermal Free Energies -823.715607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1376 -3.0725 -1.3099 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7513 -112.8032 -117.0087 -2.4763 0.3736 -3.4354

Report data Creative Commons License
This HTML file Creative Commons License