GENERAL INFO

Title: 000211244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126415
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: -820.930660053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0165 -1.6562 1.4419 4.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4861 -92.7079 -100.8714 -1.1241 -2.5416 3.7171

JOB |

Energies

Energy Value Units
SCF Done: -820.930701731 Eh
Zero-point correction 0.254382 Eh
Thermal correction to Energy 0.271142 Eh
Thermal correction to Enthalpy 0.272086 Eh
Thermal correction to Gibbs Free Energy 0.208704 Eh
Sum of electronic and zero-point Energies -820.676319 Eh
Sum of electronic and thermal Energies -820.659560 Eh
Sum of electronic and thermal Enthalpies -820.658616 Eh
Sum of electronic and thermal Free Energies -820.721997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3153 1.2737 0.8411 4.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4437 -93.5035 -99.4616 0.2685 4.6746 -4.0591

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