GENERAL INFO

Title: 000058917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -860.891187595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0601 2.0363 -1.2853 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9319 -124.3922 -116.6177 -7.9228 -2.5329 2.6456

JOB |

Energies

Energy Value Units
SCF Done: -860.891177277 Eh
Zero-point correction 0.275706 Eh
Thermal correction to Energy 0.292722 Eh
Thermal correction to Enthalpy 0.293667 Eh
Thermal correction to Gibbs Free Energy 0.228801 Eh
Sum of electronic and zero-point Energies -860.615472 Eh
Sum of electronic and thermal Energies -860.598455 Eh
Sum of electronic and thermal Enthalpies -860.597511 Eh
Sum of electronic and thermal Free Energies -860.662376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9318 -2.3860 -1.0637 4.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5188 -125.1339 -116.5650 -5.9124 2.7353 -1.7561

Report data Creative Commons License
This HTML file Creative Commons License