GENERAL INFO

Title: 000016976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12040
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: -511.399529772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2794 -1.9291 -0.0004 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7406 -54.9760 -58.4012 17.4114 -0.0037 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -511.399521886 Eh
Zero-point correction 0.104214 Eh
Thermal correction to Energy 0.112351 Eh
Thermal correction to Enthalpy 0.113295 Eh
Thermal correction to Gibbs Free Energy 0.070724 Eh
Sum of electronic and zero-point Energies -511.295308 Eh
Sum of electronic and thermal Energies -511.287171 Eh
Sum of electronic and thermal Enthalpies -511.286227 Eh
Sum of electronic and thermal Free Energies -511.328798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2551 1.9450 0.0004 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3793 -55.2224 -58.4010 -17.4755 0.0040 -0.0044

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