GENERAL INFO

Title: 000069114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42682
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: -511.460430793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7894 1.4876 -0.1216 5.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9821 -64.2321 -58.4849 2.3270 -0.2841 -0.2063

JOB |

Energies

Energy Value Units
SCF Done: -511.460429123 Eh
Zero-point correction 0.104993 Eh
Thermal correction to Energy 0.113275 Eh
Thermal correction to Enthalpy 0.114219 Eh
Thermal correction to Gibbs Free Energy 0.070920 Eh
Sum of electronic and zero-point Energies -511.355436 Eh
Sum of electronic and thermal Energies -511.347154 Eh
Sum of electronic and thermal Enthalpies -511.346210 Eh
Sum of electronic and thermal Free Energies -511.389509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7980 -1.4645 0.0055 5.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6307 -64.1552 -58.4798 2.4396 -0.0084 0.0373

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