GENERAL INFO

Title: 000217310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.257190450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7154 -0.0080 -2.1315 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4247 -72.5735 -65.4889 8.4628 0.6401 6.5750

JOB |

Energies

Energy Value Units
SCF Done: -597.257139534 Eh
Zero-point correction 0.294474 Eh
Thermal correction to Energy 0.308775 Eh
Thermal correction to Enthalpy 0.309720 Eh
Thermal correction to Gibbs Free Energy 0.252271 Eh
Sum of electronic and zero-point Energies -596.962666 Eh
Sum of electronic and thermal Energies -596.948364 Eh
Sum of electronic and thermal Enthalpies -596.947420 Eh
Sum of electronic and thermal Free Energies -597.004869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3553 -1.3441 1.7552 4.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8921 -62.0407 -76.1656 -4.5391 -6.1861 -0.9350

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