GENERAL INFO

Title: 000280756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NO3
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: -511.464398646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1360 -5.5145 0.2068 5.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9967 -59.1439 -58.4213 8.0403 -0.5847 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -511.464410133 Eh
Zero-point correction 0.105198 Eh
Thermal correction to Energy 0.113433 Eh
Thermal correction to Enthalpy 0.114377 Eh
Thermal correction to Gibbs Free Energy 0.071546 Eh
Sum of electronic and zero-point Energies -511.359212 Eh
Sum of electronic and thermal Energies -511.350978 Eh
Sum of electronic and thermal Enthalpies -511.350033 Eh
Sum of electronic and thermal Free Energies -511.392864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2257 5.4990 0.0016 5.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3462 -58.9915 -58.4442 -8.3851 -0.0019 0.0041

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