GENERAL INFO

Title: 000249995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO5
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: -969.791980637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2536 -0.2419 0.1019 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5414 -97.4152 -115.3109 8.1664 -3.8897 -10.4263

JOB |

Energies

Energy Value Units
SCF Done: -969.791975343 Eh
Zero-point correction 0.225166 Eh
Thermal correction to Energy 0.242705 Eh
Thermal correction to Enthalpy 0.243649 Eh
Thermal correction to Gibbs Free Energy 0.175854 Eh
Sum of electronic and zero-point Energies -969.566809 Eh
Sum of electronic and thermal Energies -969.549270 Eh
Sum of electronic and thermal Enthalpies -969.548326 Eh
Sum of electronic and thermal Free Energies -969.616121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2545 0.2594 0.0022 2.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0777 -92.6413 -120.1018 -9.1310 0.0166 -0.0155

Report data Creative Commons License
This HTML file Creative Commons License