GENERAL INFO

Title: 000117636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89410
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: -629.209864983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7597 3.0176 -0.6080 3.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3965 -69.0909 -76.3950 11.2684 -2.3397 0.2312

JOB |

Energies

Energy Value Units
SCF Done: -629.209858060 Eh
Zero-point correction 0.189146 Eh
Thermal correction to Energy 0.201447 Eh
Thermal correction to Enthalpy 0.202392 Eh
Thermal correction to Gibbs Free Energy 0.149969 Eh
Sum of electronic and zero-point Energies -629.020712 Eh
Sum of electronic and thermal Energies -629.008411 Eh
Sum of electronic and thermal Enthalpies -629.007467 Eh
Sum of electronic and thermal Free Energies -629.059889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 -2.9896 0.6656 3.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1749 -69.2884 -76.3212 -10.8961 2.5044 -0.0480

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