GENERAL INFO

Title: 000072924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -511.471142141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2803 0.1075 0.0943 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1160 -49.2655 -58.3595 -8.5218 -1.1088 0.5156

JOB |

Energies

Energy Value Units
SCF Done: -511.471142674 Eh
Zero-point correction 0.105369 Eh
Thermal correction to Energy 0.113581 Eh
Thermal correction to Enthalpy 0.114525 Eh
Thermal correction to Gibbs Free Energy 0.071894 Eh
Sum of electronic and zero-point Energies -511.365773 Eh
Sum of electronic and thermal Energies -511.357562 Eh
Sum of electronic and thermal Enthalpies -511.356617 Eh
Sum of electronic and thermal Free Energies -511.399249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2769 -0.1881 0.0081 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7950 -49.8178 -58.3706 -9.2967 0.0112 -0.0085

Report data Creative Commons License
This HTML file Creative Commons License