GENERAL INFO

Title: 000286493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.568030995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4980 2.3324 3.7341 5.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7479 -85.4960 -92.7390 4.0369 -6.2996 0.7610

JOB |

Energies

Energy Value Units
SCF Done: -743.567987768 Eh
Zero-point correction 0.221415 Eh
Thermal correction to Energy 0.235508 Eh
Thermal correction to Enthalpy 0.236452 Eh
Thermal correction to Gibbs Free Energy 0.179564 Eh
Sum of electronic and zero-point Energies -743.346572 Eh
Sum of electronic and thermal Energies -743.332480 Eh
Sum of electronic and thermal Enthalpies -743.331536 Eh
Sum of electronic and thermal Free Energies -743.388424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2769 4.4319 -1.1132 5.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3527 -92.4876 -86.9776 -4.5831 -4.6577 -3.0228

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