GENERAL INFO

Title: 000249516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -672.048599109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0853 -3.9615 -0.5469 4.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8620 -95.2751 -90.5230 1.6524 2.6604 7.3474

JOB |

Energies

Energy Value Units
SCF Done: -672.048568055 Eh
Zero-point correction 0.280776 Eh
Thermal correction to Energy 0.297458 Eh
Thermal correction to Enthalpy 0.298402 Eh
Thermal correction to Gibbs Free Energy 0.233582 Eh
Sum of electronic and zero-point Energies -671.767792 Eh
Sum of electronic and thermal Energies -671.751110 Eh
Sum of electronic and thermal Enthalpies -671.750166 Eh
Sum of electronic and thermal Free Energies -671.814986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7083 -3.1640 2.7233 4.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3619 -98.8508 -85.8531 1.0267 3.5927 -1.2937

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