GENERAL INFO

Title: 000006971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -628.048103415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 -1.7461 0.0845 2.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0443 -67.8008 -77.7370 -6.2642 0.1688 -0.3352

JOB |

Energies

Energy Value Units
SCF Done: -628.048094500 Eh
Zero-point correction 0.166162 Eh
Thermal correction to Energy 0.177182 Eh
Thermal correction to Enthalpy 0.178127 Eh
Thermal correction to Gibbs Free Energy 0.128800 Eh
Sum of electronic and zero-point Energies -627.881932 Eh
Sum of electronic and thermal Energies -627.870912 Eh
Sum of electronic and thermal Enthalpies -627.869968 Eh
Sum of electronic and thermal Free Energies -627.919295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 -1.8054 0.0171 2.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4454 -68.3730 -77.7493 -6.4483 0.0608 -0.0049

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