GENERAL INFO

Title: 000111297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88553
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: -629.197085593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9517 1.2616 -2.0870 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5058 -68.2016 -77.5040 -0.0931 -8.0382 -1.5439

JOB |

Energies

Energy Value Units
SCF Done: -629.197090660 Eh
Zero-point correction 0.187197 Eh
Thermal correction to Energy 0.200044 Eh
Thermal correction to Enthalpy 0.200988 Eh
Thermal correction to Gibbs Free Energy 0.147269 Eh
Sum of electronic and zero-point Energies -629.009893 Eh
Sum of electronic and thermal Energies -628.997047 Eh
Sum of electronic and thermal Enthalpies -628.996103 Eh
Sum of electronic and thermal Free Energies -629.049821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 1.6942 -1.8338 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6404 -67.6020 -78.0410 0.7528 -7.6774 -0.8307

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