GENERAL INFO

Title: 000294907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO5
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: -743.852089786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3196 -0.8503 0.8436 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6710 -85.3686 -90.5348 -9.3208 1.5330 -1.5998

JOB |

Energies

Energy Value Units
SCF Done: -743.852068828 Eh
Zero-point correction 0.232888 Eh
Thermal correction to Energy 0.249351 Eh
Thermal correction to Enthalpy 0.250295 Eh
Thermal correction to Gibbs Free Energy 0.188587 Eh
Sum of electronic and zero-point Energies -743.619181 Eh
Sum of electronic and thermal Energies -743.602718 Eh
Sum of electronic and thermal Enthalpies -743.601774 Eh
Sum of electronic and thermal Free Energies -743.663482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2837 -1.1615 0.4236 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2770 -88.7957 -87.1783 4.3648 -8.0191 -2.8620

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