GENERAL INFO

Title: 000289916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO4
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: -864.922986663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4975 0.3530 -0.4940 1.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4340 -107.8849 -110.5188 8.0142 -0.6907 -3.9037

JOB |

Energies

Energy Value Units
SCF Done: -864.922954125 Eh
Zero-point correction 0.367425 Eh
Thermal correction to Energy 0.388501 Eh
Thermal correction to Enthalpy 0.389446 Eh
Thermal correction to Gibbs Free Energy 0.314778 Eh
Sum of electronic and zero-point Energies -864.555529 Eh
Sum of electronic and thermal Energies -864.534453 Eh
Sum of electronic and thermal Enthalpies -864.533509 Eh
Sum of electronic and thermal Free Energies -864.608176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4852 -0.4105 -0.4854 1.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5708 -106.9087 -111.5953 8.2116 -0.5818 3.1270

Report data Creative Commons License
This HTML file Creative Commons License