GENERAL INFO

Title: 000273041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170788
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: -745.966219464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7503 1.0644 -0.0259 1.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5284 -88.9714 -91.1230 6.0150 -6.5711 4.4241

JOB |

Energies

Energy Value Units
SCF Done: -745.966156713 Eh
Zero-point correction 0.262971 Eh
Thermal correction to Energy 0.279416 Eh
Thermal correction to Enthalpy 0.280360 Eh
Thermal correction to Gibbs Free Energy 0.216998 Eh
Sum of electronic and zero-point Energies -745.703186 Eh
Sum of electronic and thermal Energies -745.686741 Eh
Sum of electronic and thermal Enthalpies -745.685796 Eh
Sum of electronic and thermal Free Energies -745.749159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 -0.4501 -0.9426 1.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7578 -94.8127 -85.8067 -7.6436 -2.4856 -2.0074

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