GENERAL INFO

Title: 000268957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.973644251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 0.1391 -1.5194 1.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9084 -102.2743 -107.5057 -2.7721 -3.6954 -9.4289

JOB |

Energies

Energy Value Units
SCF Done: -858.973632643 Eh
Zero-point correction 0.259021 Eh
Thermal correction to Energy 0.276870 Eh
Thermal correction to Enthalpy 0.277814 Eh
Thermal correction to Gibbs Free Energy 0.210203 Eh
Sum of electronic and zero-point Energies -858.714612 Eh
Sum of electronic and thermal Energies -858.696763 Eh
Sum of electronic and thermal Enthalpies -858.695819 Eh
Sum of electronic and thermal Free Energies -858.763430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4404 0.2805 -1.4987 1.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6283 -100.8183 -109.3173 -2.0394 -3.7716 -8.8114

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