GENERAL INFO

Title: 000087540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -784.576473646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 -3.5663 0.2079 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6627 -102.3907 -117.2774 -7.7956 1.9542 1.3214

JOB |

Energies

Energy Value Units
SCF Done: -784.576474282 Eh
Zero-point correction 0.251082 Eh
Thermal correction to Energy 0.265804 Eh
Thermal correction to Enthalpy 0.266748 Eh
Thermal correction to Gibbs Free Energy 0.207751 Eh
Sum of electronic and zero-point Energies -784.325392 Eh
Sum of electronic and thermal Energies -784.310670 Eh
Sum of electronic and thermal Enthalpies -784.309726 Eh
Sum of electronic and thermal Free Energies -784.368723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8688 3.5561 -0.2676 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5970 -102.4288 -117.3359 7.5367 -1.9759 1.1289

Report data Creative Commons License
This HTML file Creative Commons License