GENERAL INFO

Title: 000083801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55180
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: -550.609238504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7664 1.5232 0.1213 5.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2053 -64.8087 -64.7343 -11.0275 0.1754 0.2301

JOB |

Energies

Energy Value Units
SCF Done: -550.609235528 Eh
Zero-point correction 0.130546 Eh
Thermal correction to Energy 0.140463 Eh
Thermal correction to Enthalpy 0.141407 Eh
Thermal correction to Gibbs Free Energy 0.095280 Eh
Sum of electronic and zero-point Energies -550.478689 Eh
Sum of electronic and thermal Energies -550.468773 Eh
Sum of electronic and thermal Enthalpies -550.467829 Eh
Sum of electronic and thermal Free Energies -550.513955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7574 -1.5613 -0.0009 5.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8699 -64.7291 -64.7254 -10.8550 0.0518 0.0213

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