GENERAL INFO

Title: 000276688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174541
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: -437.416276092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4964 4.8251 0.0041 6.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6583 -56.8352 -50.0274 -0.1513 0.0050 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -437.416288498 Eh
Zero-point correction 0.120176 Eh
Thermal correction to Energy 0.128474 Eh
Thermal correction to Enthalpy 0.129418 Eh
Thermal correction to Gibbs Free Energy 0.087393 Eh
Sum of electronic and zero-point Energies -437.296113 Eh
Sum of electronic and thermal Energies -437.287815 Eh
Sum of electronic and thermal Enthalpies -437.286871 Eh
Sum of electronic and thermal Free Energies -437.328896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3364 4.9693 -0.0015 6.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0296 -57.4527 -50.0275 -0.2918 0.0027 0.0035

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