GENERAL INFO

Title: 000191111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 1
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: -842.172273118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7471 -1.2741 -0.5520 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2317 -112.2593 -118.2609 1.8682 -2.7837 0.7983

JOB |

Energies

Energy Value Units
SCF Done: -842.172324362 Eh
Zero-point correction 0.311995 Eh
Thermal correction to Energy 0.328223 Eh
Thermal correction to Enthalpy 0.329167 Eh
Thermal correction to Gibbs Free Energy 0.268287 Eh
Sum of electronic and zero-point Energies -841.860329 Eh
Sum of electronic and thermal Energies -841.844102 Eh
Sum of electronic and thermal Enthalpies -841.843158 Eh
Sum of electronic and thermal Free Energies -841.904037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2348 -0.7998 -0.5672 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5134 -109.1986 -118.2793 4.4727 -2.6550 -0.2393

Report data Creative Commons License
This HTML file Creative Commons License