GENERAL INFO

Title: 000144351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -708.437957932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2687 3.8251 0.8855 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2239 -94.5748 -102.2917 -11.3196 -0.4370 -7.8341

JOB |

Energies

Energy Value Units
SCF Done: -708.437952333 Eh
Zero-point correction 0.238675 Eh
Thermal correction to Energy 0.252323 Eh
Thermal correction to Enthalpy 0.253267 Eh
Thermal correction to Gibbs Free Energy 0.199280 Eh
Sum of electronic and zero-point Energies -708.199277 Eh
Sum of electronic and thermal Energies -708.185630 Eh
Sum of electronic and thermal Enthalpies -708.184685 Eh
Sum of electronic and thermal Free Energies -708.238672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3529 -3.5436 1.6746 3.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6286 -92.5418 -104.7172 -10.2189 3.4923 5.0601

Report data Creative Commons License
This HTML file Creative Commons License