GENERAL INFO

Title: 000068221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 5
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: -969.688633713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9819 -3.4400 1.0559 4.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0357 -110.9826 -115.5226 6.3156 -2.3570 3.8455

JOB |

Energies

Energy Value Units
SCF Done: -969.688655852 Eh
Zero-point correction 0.225176 Eh
Thermal correction to Energy 0.242194 Eh
Thermal correction to Enthalpy 0.243139 Eh
Thermal correction to Gibbs Free Energy 0.180261 Eh
Sum of electronic and zero-point Energies -969.463480 Eh
Sum of electronic and thermal Energies -969.446461 Eh
Sum of electronic and thermal Enthalpies -969.445517 Eh
Sum of electronic and thermal Free Energies -969.508395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0837 -3.3850 0.9341 4.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8362 -111.4550 -115.9999 6.0632 -0.7050 4.7691

Report data Creative Commons License
This HTML file Creative Commons License