GENERAL INFO

Title: 000276555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO4
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: -744.803414502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0291 4.9924 -0.7362 5.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6259 -86.7275 -92.6426 8.1698 2.4267 -1.3416

JOB |

Energies

Energy Value Units
SCF Done: -744.803421444 Eh
Zero-point correction 0.244312 Eh
Thermal correction to Energy 0.259341 Eh
Thermal correction to Enthalpy 0.260285 Eh
Thermal correction to Gibbs Free Energy 0.200634 Eh
Sum of electronic and zero-point Energies -744.559109 Eh
Sum of electronic and thermal Energies -744.544081 Eh
Sum of electronic and thermal Enthalpies -744.543136 Eh
Sum of electronic and thermal Free Energies -744.602787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4979 5.1457 -0.9295 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6612 -89.5156 -92.4621 8.8524 2.1289 -1.3280

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