GENERAL INFO

Title: 000252939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158719
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: -745.884218645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1679 5.2510 1.8058 5.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0953 -92.7975 -93.0732 9.4836 2.3378 0.8222

JOB |

Energies

Energy Value Units
SCF Done: -745.884247825 Eh
Zero-point correction 0.266078 Eh
Thermal correction to Energy 0.280770 Eh
Thermal correction to Enthalpy 0.281714 Eh
Thermal correction to Gibbs Free Energy 0.223903 Eh
Sum of electronic and zero-point Energies -745.618170 Eh
Sum of electronic and thermal Energies -745.603478 Eh
Sum of electronic and thermal Enthalpies -745.602534 Eh
Sum of electronic and thermal Free Energies -745.660345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 5.3237 1.5989 5.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9267 -93.2836 -92.9890 9.4212 1.9766 1.0005

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