GENERAL INFO

Title: 000091637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -667.279643043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6156 -0.1372 3.8920 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8590 -79.0828 -78.2724 0.4974 5.2633 5.4622

JOB |

Energies

Energy Value Units
SCF Done: -667.279616639 Eh
Zero-point correction 0.193436 Eh
Thermal correction to Energy 0.207039 Eh
Thermal correction to Enthalpy 0.207983 Eh
Thermal correction to Gibbs Free Energy 0.150976 Eh
Sum of electronic and zero-point Energies -667.086180 Eh
Sum of electronic and thermal Energies -667.072578 Eh
Sum of electronic and thermal Enthalpies -667.071633 Eh
Sum of electronic and thermal Free Energies -667.128640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8548 -3.7346 1.7600 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5213 -78.1215 -83.3742 6.6716 -0.9190 3.1828

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