GENERAL INFO

Title: 000289576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183299
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: -437.439881491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7883 -2.3940 0.0020 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4735 -51.7145 -51.8924 -13.4597 -0.0042 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -437.439899307 Eh
Zero-point correction 0.119096 Eh
Thermal correction to Energy 0.127541 Eh
Thermal correction to Enthalpy 0.128485 Eh
Thermal correction to Gibbs Free Energy 0.085685 Eh
Sum of electronic and zero-point Energies -437.320803 Eh
Sum of electronic and thermal Energies -437.312359 Eh
Sum of electronic and thermal Enthalpies -437.311415 Eh
Sum of electronic and thermal Free Energies -437.354215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4340 1.7336 0.0020 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0389 -60.2321 -51.8930 -12.8644 0.0039 0.0018

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