GENERAL INFO

Title: 000242027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146457
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: -437.478428272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2391 -0.0087 1.8557 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1381 -47.3177 -58.5070 -0.0074 1.3749 0.0550

JOB |

Energies

Energy Value Units
SCF Done: -437.478430826 Eh
Zero-point correction 0.121990 Eh
Thermal correction to Energy 0.130243 Eh
Thermal correction to Enthalpy 0.131187 Eh
Thermal correction to Gibbs Free Energy 0.087155 Eh
Sum of electronic and zero-point Energies -437.356441 Eh
Sum of electronic and thermal Energies -437.348188 Eh
Sum of electronic and thermal Enthalpies -437.347244 Eh
Sum of electronic and thermal Free Energies -437.391276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2552 0.0025 -1.8360 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6152 -47.3174 -58.5589 0.0020 -1.0366 0.0175

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