GENERAL INFO

Title: 000095888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.658581154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4148 -2.1751 0.7869 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9886 -60.0914 -66.3886 4.7863 4.8092 2.8938

JOB |

Energies

Energy Value Units
SCF Done: -550.658578078 Eh
Zero-point correction 0.131927 Eh
Thermal correction to Energy 0.141864 Eh
Thermal correction to Enthalpy 0.142808 Eh
Thermal correction to Gibbs Free Energy 0.096323 Eh
Sum of electronic and zero-point Energies -550.526651 Eh
Sum of electronic and thermal Energies -550.516714 Eh
Sum of electronic and thermal Enthalpies -550.515770 Eh
Sum of electronic and thermal Free Energies -550.562255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4158 2.1898 0.7401 4.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1192 -60.2500 -66.5668 4.9859 -4.4767 -2.8662

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