GENERAL INFO

Title: 000013401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10055
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: -511.451105117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 -0.3122 -0.0010 1.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7070 -63.9127 -58.5022 -2.4999 -0.0001 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -511.451108960 Eh
Zero-point correction 0.104315 Eh
Thermal correction to Energy 0.112190 Eh
Thermal correction to Enthalpy 0.113135 Eh
Thermal correction to Gibbs Free Energy 0.071500 Eh
Sum of electronic and zero-point Energies -511.346794 Eh
Sum of electronic and thermal Energies -511.338919 Eh
Sum of electronic and thermal Enthalpies -511.337974 Eh
Sum of electronic and thermal Free Energies -511.379609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2078 -0.3275 0.0007 1.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4672 -63.9663 -58.5022 2.1834 -0.0022 0.0027

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