GENERAL INFO

Title: 000221974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130327
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: -745.890705705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7874 5.2801 0.6171 5.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3704 -89.0977 -93.8427 11.9038 0.8215 0.1722

JOB |

Energies

Energy Value Units
SCF Done: -745.890777499 Eh
Zero-point correction 0.266557 Eh
Thermal correction to Energy 0.280891 Eh
Thermal correction to Enthalpy 0.281836 Eh
Thermal correction to Gibbs Free Energy 0.225513 Eh
Sum of electronic and zero-point Energies -745.624220 Eh
Sum of electronic and thermal Energies -745.609886 Eh
Sum of electronic and thermal Enthalpies -745.608942 Eh
Sum of electronic and thermal Free Energies -745.665265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7829 5.3182 0.0035 5.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3643 -89.4343 -93.7896 11.9479 -0.7035 -0.5827

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