GENERAL INFO

Title: 000081462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -746.126434280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4825 -0.4667 -0.8340 2.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2475 -93.6891 -85.8877 6.4225 6.9246 -5.6633

JOB |

Energies

Energy Value Units
SCF Done: -746.126391960 Eh
Zero-point correction 0.278404 Eh
Thermal correction to Energy 0.296153 Eh
Thermal correction to Enthalpy 0.297097 Eh
Thermal correction to Gibbs Free Energy 0.232896 Eh
Sum of electronic and zero-point Energies -745.847988 Eh
Sum of electronic and thermal Energies -745.830239 Eh
Sum of electronic and thermal Enthalpies -745.829295 Eh
Sum of electronic and thermal Free Energies -745.893496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6059 0.1729 -0.5030 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3320 -91.8468 -84.4558 6.9154 -7.0252 4.3335

Report data Creative Commons License
This HTML file Creative Commons License