GENERAL INFO

Title: 000279891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.899510337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7872 3.3311 2.8158 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0201 -79.8676 -83.8822 4.5537 1.0072 -0.9738

JOB |

Energies

Energy Value Units
SCF Done: -596.899507178 Eh
Zero-point correction 0.280228 Eh
Thermal correction to Energy 0.294422 Eh
Thermal correction to Enthalpy 0.295366 Eh
Thermal correction to Gibbs Free Energy 0.239237 Eh
Sum of electronic and zero-point Energies -596.619279 Eh
Sum of electronic and thermal Energies -596.605085 Eh
Sum of electronic and thermal Enthalpies -596.604141 Eh
Sum of electronic and thermal Free Energies -596.660270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8892 3.1944 -2.8349 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9490 -80.0680 -84.2471 -4.1585 0.6491 1.1588

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