GENERAL INFO

Title: 000203129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 5
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: -896.033426640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4093 1.0838 0.9116 4.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9866 -108.9589 -106.3578 -11.2313 -0.8354 2.4665

JOB |

Energies

Energy Value Units
SCF Done: -896.033391983 Eh
Zero-point correction 0.259608 Eh
Thermal correction to Energy 0.277100 Eh
Thermal correction to Enthalpy 0.278044 Eh
Thermal correction to Gibbs Free Energy 0.211466 Eh
Sum of electronic and zero-point Energies -895.773784 Eh
Sum of electronic and thermal Energies -895.756292 Eh
Sum of electronic and thermal Enthalpies -895.755348 Eh
Sum of electronic and thermal Free Energies -895.821926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4808 0.9453 -0.6914 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8163 -109.6137 -106.8187 9.0022 1.0745 -2.4197

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