GENERAL INFO

Title: 000019266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12961
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: -628.041435630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9335 2.7161 -0.0076 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0771 -72.9757 -77.7176 21.6076 -0.0344 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -628.041434965 Eh
Zero-point correction 0.165805 Eh
Thermal correction to Energy 0.177140 Eh
Thermal correction to Enthalpy 0.178085 Eh
Thermal correction to Gibbs Free Energy 0.127584 Eh
Sum of electronic and zero-point Energies -627.875630 Eh
Sum of electronic and thermal Energies -627.864295 Eh
Sum of electronic and thermal Enthalpies -627.863350 Eh
Sum of electronic and thermal Free Energies -627.913851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 2.6475 0.0086 3.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3425 -73.8640 -77.7173 -21.4402 -0.0393 -0.0070

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