GENERAL INFO

Title: 000228487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO7
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: -1127.26573128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 -4.6465 0.1039 4.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1798 -134.9665 -124.9939 -3.6212 0.4938 -3.0662

JOB |

Energies

Energy Value Units
SCF Done: -1127.26561530 Eh
Zero-point correction 0.363008 Eh
Thermal correction to Energy 0.388509 Eh
Thermal correction to Enthalpy 0.389453 Eh
Thermal correction to Gibbs Free Energy 0.304862 Eh
Sum of electronic and zero-point Energies -1126.902607 Eh
Sum of electronic and thermal Energies -1126.877106 Eh
Sum of electronic and thermal Enthalpies -1126.876162 Eh
Sum of electronic and thermal Free Energies -1126.960754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9544 0.8631 4.5196 4.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6952 -125.0157 -129.8932 0.1510 10.6975 -0.9424

Report data Creative Commons License
This HTML file Creative Commons License