GENERAL INFO

Title: 000147857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 N 1 O 3
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: -1085.76026047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7324 1.8281 -0.1447 10.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7817 -133.5972 -149.1045 -0.2213 -0.6382 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -1085.76025874 Eh
Zero-point correction 0.258207 Eh
Thermal correction to Energy 0.276672 Eh
Thermal correction to Enthalpy 0.277616 Eh
Thermal correction to Gibbs Free Energy 0.211822 Eh
Sum of electronic and zero-point Energies -1085.502051 Eh
Sum of electronic and thermal Energies -1085.483587 Eh
Sum of electronic and thermal Enthalpies -1085.482643 Eh
Sum of electronic and thermal Free Energies -1085.548437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7268 -1.8663 -0.0004 10.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7135 -133.6152 -149.0881 0.1873 -0.0004 -0.0060

Report data Creative Commons License
This HTML file Creative Commons License