GENERAL INFO

Title: 000255356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO4
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: -931.426003909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6979 -1.3673 -0.4628 6.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4762 -88.5200 -122.8376 0.3203 -0.5267 1.1303

JOB |

Energies

Energy Value Units
SCF Done: -931.426014298 Eh
Zero-point correction 0.205660 Eh
Thermal correction to Energy 0.220966 Eh
Thermal correction to Enthalpy 0.221910 Eh
Thermal correction to Gibbs Free Energy 0.162933 Eh
Sum of electronic and zero-point Energies -931.220354 Eh
Sum of electronic and thermal Energies -931.205049 Eh
Sum of electronic and thermal Enthalpies -931.204104 Eh
Sum of electronic and thermal Free Energies -931.263081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6655 1.5604 -0.2909 6.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0022 -88.4755 -122.7807 -0.1681 0.0602 1.0246

Report data Creative Commons License
This HTML file Creative Commons License