GENERAL INFO

Title: 000298436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NO5
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: -661.639639059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 0.3428 -0.0015 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6173 -62.5833 -66.3278 -5.4902 0.0048 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -661.639637865 Eh
Zero-point correction 0.109891 Eh
Thermal correction to Energy 0.120200 Eh
Thermal correction to Enthalpy 0.121144 Eh
Thermal correction to Gibbs Free Energy 0.073075 Eh
Sum of electronic and zero-point Energies -661.529747 Eh
Sum of electronic and thermal Energies -661.519438 Eh
Sum of electronic and thermal Enthalpies -661.518494 Eh
Sum of electronic and thermal Free Energies -661.566563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8076 0.2611 -0.0015 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9427 -62.4040 -66.3277 -5.1068 0.0038 0.0012

Report data Creative Commons License
This HTML file Creative Commons License