GENERAL INFO

Title: 000242459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO4
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: -746.000189239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8091 0.4749 -2.3595 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1537 -91.3549 -91.0653 -6.4575 2.5188 -4.2533

JOB |

Energies

Energy Value Units
SCF Done: -746.000240815 Eh
Zero-point correction 0.266080 Eh
Thermal correction to Energy 0.281788 Eh
Thermal correction to Enthalpy 0.282732 Eh
Thermal correction to Gibbs Free Energy 0.221580 Eh
Sum of electronic and zero-point Energies -745.734161 Eh
Sum of electronic and thermal Energies -745.718453 Eh
Sum of electronic and thermal Enthalpies -745.717509 Eh
Sum of electronic and thermal Free Energies -745.778661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8836 -0.1495 2.3760 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3509 -91.2074 -90.1307 6.3822 -2.9083 -4.5196

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