GENERAL INFO

Title: 000229640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO5
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: -821.166202504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3676 3.0791 0.7833 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0879 -92.7996 -98.2898 1.2040 -10.7922 -7.9645

JOB |

Energies

Energy Value Units
SCF Done: -821.166208135 Eh
Zero-point correction 0.266677 Eh
Thermal correction to Energy 0.284928 Eh
Thermal correction to Enthalpy 0.285872 Eh
Thermal correction to Gibbs Free Energy 0.216418 Eh
Sum of electronic and zero-point Energies -820.899531 Eh
Sum of electronic and thermal Energies -820.881280 Eh
Sum of electronic and thermal Enthalpies -820.880336 Eh
Sum of electronic and thermal Free Energies -820.949790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0807 3.2595 0.4151 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4072 -93.2826 -99.6537 1.0897 -11.0682 -7.2010

Report data Creative Commons License
This HTML file Creative Commons License