GENERAL INFO

Title: 000299353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.767065788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4153 -2.6561 -1.2015 8.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9354 -93.8413 -101.8410 11.7006 -0.1936 -4.9259

JOB |

Energies

Energy Value Units
SCF Done: -820.767027855 Eh
Zero-point correction 0.251095 Eh
Thermal correction to Energy 0.268812 Eh
Thermal correction to Enthalpy 0.269757 Eh
Thermal correction to Gibbs Free Energy 0.204207 Eh
Sum of electronic and zero-point Energies -820.515933 Eh
Sum of electronic and thermal Energies -820.498215 Eh
Sum of electronic and thermal Enthalpies -820.497271 Eh
Sum of electronic and thermal Free Energies -820.562820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0327 -3.7991 -0.6085 8.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1875 -95.4126 -102.2927 11.2730 -1.6332 -1.1829

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