GENERAL INFO

Title: 000075094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.528420212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9208 -0.5936 -0.7745 5.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5752 -102.0419 -88.5608 -3.1775 -13.0471 -2.9099

JOB |

Energies

Energy Value Units
SCF Done: -743.528407003 Eh
Zero-point correction 0.219555 Eh
Thermal correction to Energy 0.234795 Eh
Thermal correction to Enthalpy 0.235739 Eh
Thermal correction to Gibbs Free Energy 0.176363 Eh
Sum of electronic and zero-point Energies -743.308852 Eh
Sum of electronic and thermal Energies -743.293612 Eh
Sum of electronic and thermal Enthalpies -743.292668 Eh
Sum of electronic and thermal Free Energies -743.352044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9435 -0.4961 -0.6902 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6421 -93.4926 -95.5299 -14.7437 -2.4914 5.7437

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