GENERAL INFO

Title: 000007436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -629.173222858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6657 5.7047 0.5296 6.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5889 -73.7428 -80.6349 5.9657 -4.3794 -0.7074

JOB |

Energies

Energy Value Units
SCF Done: -629.173225668 Eh
Zero-point correction 0.186339 Eh
Thermal correction to Energy 0.199436 Eh
Thermal correction to Enthalpy 0.200380 Eh
Thermal correction to Gibbs Free Energy 0.146566 Eh
Sum of electronic and zero-point Energies -628.986886 Eh
Sum of electronic and thermal Energies -628.973790 Eh
Sum of electronic and thermal Enthalpies -628.972846 Eh
Sum of electronic and thermal Free Energies -629.026659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5705 -5.7022 0.8983 6.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3731 -74.1013 -80.7395 6.7483 3.9590 0.4994

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