GENERAL INFO

Title: 000002102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -664.836458104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6261 0.5676 -0.7437 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4662 -84.7642 -86.1355 -6.4017 8.7650 2.4431

JOB |

Energies

Energy Value Units
SCF Done: -664.836469157 Eh
Zero-point correction 0.147520 Eh
Thermal correction to Energy 0.159897 Eh
Thermal correction to Enthalpy 0.160841 Eh
Thermal correction to Gibbs Free Energy 0.108015 Eh
Sum of electronic and zero-point Energies -664.688949 Eh
Sum of electronic and thermal Energies -664.676573 Eh
Sum of electronic and thermal Enthalpies -664.675628 Eh
Sum of electronic and thermal Free Energies -664.728454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6635 -0.7764 0.0137 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2420 -86.9344 -82.9122 -11.6637 -0.0180 0.1155

Report data Creative Commons License
This HTML file Creative Commons License