GENERAL INFO

Title: 000291974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO6
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: -896.209184248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1769 3.3234 0.4333 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2054 -120.2485 -104.1391 17.6117 -2.7888 -5.0432

JOB |

Energies

Energy Value Units
SCF Done: -896.209150050 Eh
Zero-point correction 0.270291 Eh
Thermal correction to Energy 0.290171 Eh
Thermal correction to Enthalpy 0.291115 Eh
Thermal correction to Gibbs Free Energy 0.216040 Eh
Sum of electronic and zero-point Energies -895.938859 Eh
Sum of electronic and thermal Energies -895.918979 Eh
Sum of electronic and thermal Enthalpies -895.918035 Eh
Sum of electronic and thermal Free Energies -895.993110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 -3.5040 -0.1182 3.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8652 -127.6494 -104.0024 9.4098 2.5046 -0.3876

Report data Creative Commons License
This HTML file Creative Commons License