GENERAL INFO

Title: 000028947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22694
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: -667.250791216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4076 2.0529 0.1672 2.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9277 -89.3737 -83.9171 4.8205 0.0380 -0.7337

JOB |

Energies

Energy Value Units
SCF Done: -667.250790300 Eh
Zero-point correction 0.194202 Eh
Thermal correction to Energy 0.207434 Eh
Thermal correction to Enthalpy 0.208379 Eh
Thermal correction to Gibbs Free Energy 0.152797 Eh
Sum of electronic and zero-point Energies -667.056588 Eh
Sum of electronic and thermal Energies -667.043356 Eh
Sum of electronic and thermal Enthalpies -667.042412 Eh
Sum of electronic and thermal Free Energies -667.097993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4404 -2.0525 0.0407 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5881 -89.7982 -83.8348 -4.6513 0.0735 -0.0082

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