GENERAL INFO

Title: 000226464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO4
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: -747.193903437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7383 -0.3088 0.3814 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2694 -85.6391 -92.2786 4.3147 1.5200 -1.1906

JOB |

Energies

Energy Value Units
SCF Done: -747.193832976 Eh
Zero-point correction 0.285490 Eh
Thermal correction to Energy 0.303091 Eh
Thermal correction to Enthalpy 0.304036 Eh
Thermal correction to Gibbs Free Energy 0.237207 Eh
Sum of electronic and zero-point Energies -746.908343 Eh
Sum of electronic and thermal Energies -746.890742 Eh
Sum of electronic and thermal Enthalpies -746.889797 Eh
Sum of electronic and thermal Free Energies -746.956626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7276 -0.1225 -0.5129 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2382 -91.1883 -86.8541 -3.7746 2.6485 -2.6673

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