GENERAL INFO

Title: 000219373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO2
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: -437.498362151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7516 1.3464 -0.0034 2.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6407 -58.5052 -52.0426 -12.4353 0.2079 0.2625

JOB |

Energies

Energy Value Units
SCF Done: -437.498347499 Eh
Zero-point correction 0.121998 Eh
Thermal correction to Energy 0.130201 Eh
Thermal correction to Enthalpy 0.131145 Eh
Thermal correction to Gibbs Free Energy 0.088748 Eh
Sum of electronic and zero-point Energies -437.376350 Eh
Sum of electronic and thermal Energies -437.368147 Eh
Sum of electronic and thermal Enthalpies -437.367203 Eh
Sum of electronic and thermal Free Energies -437.409599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9531 1.0319 0.0013 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7139 -62.4700 -52.0356 -10.3825 0.0041 0.0101

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