GENERAL INFO

Title: 000157732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -864.248606012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3608 -2.9288 -2.9924 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6914 -129.5049 -125.1183 -6.6597 -9.9102 -6.7834

JOB |

Energies

Energy Value Units
SCF Done: -864.248614187 Eh
Zero-point correction 0.330889 Eh
Thermal correction to Energy 0.348078 Eh
Thermal correction to Enthalpy 0.349023 Eh
Thermal correction to Gibbs Free Energy 0.286111 Eh
Sum of electronic and zero-point Energies -863.917725 Eh
Sum of electronic and thermal Energies -863.900536 Eh
Sum of electronic and thermal Enthalpies -863.899592 Eh
Sum of electronic and thermal Free Energies -863.962503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4431 2.9710 2.9395 4.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9298 -128.8188 -125.2955 7.4452 9.5620 -6.2752

Report data Creative Commons License
This HTML file Creative Commons License