GENERAL INFO

Title: 000098137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 5
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: -937.714491427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4900 -0.1244 -3.3718 3.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0545 -115.5921 -127.9917 -8.8794 1.8789 16.0689

JOB |

Energies

Energy Value Units
SCF Done: -937.714510234 Eh
Zero-point correction 0.328346 Eh
Thermal correction to Energy 0.350124 Eh
Thermal correction to Enthalpy 0.351068 Eh
Thermal correction to Gibbs Free Energy 0.276335 Eh
Sum of electronic and zero-point Energies -937.386165 Eh
Sum of electronic and thermal Energies -937.364387 Eh
Sum of electronic and thermal Enthalpies -937.363442 Eh
Sum of electronic and thermal Free Energies -937.438175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7020 1.6447 -2.9023 3.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7493 -108.4566 -134.5785 -2.7939 -10.6595 -7.4720

Report data Creative Commons License
This HTML file Creative Commons License