GENERAL INFO

Title: 000283431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178549
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: -671.934946467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -4.5089 -0.5354 6.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1318 -86.7558 -87.2710 -16.3283 -2.5757 0.5364

JOB |

Energies

Energy Value Units
SCF Done: -671.934997896 Eh
Zero-point correction 0.279625 Eh
Thermal correction to Energy 0.296942 Eh
Thermal correction to Enthalpy 0.297886 Eh
Thermal correction to Gibbs Free Energy 0.230641 Eh
Sum of electronic and zero-point Energies -671.655373 Eh
Sum of electronic and thermal Energies -671.638056 Eh
Sum of electronic and thermal Enthalpies -671.637112 Eh
Sum of electronic and thermal Free Energies -671.704357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7013 4.4861 -0.9359 6.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1529 -87.3797 -87.1184 -17.0770 4.0393 -0.6303

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