GENERAL INFO

Title: 000299078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.621399249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2338 -2.7285 0.0892 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8538 -71.1783 -78.1497 4.1162 1.7844 -3.1938

JOB |

Energies

Energy Value Units
SCF Done: -595.621391192 Eh
Zero-point correction 0.255604 Eh
Thermal correction to Energy 0.270192 Eh
Thermal correction to Enthalpy 0.271136 Eh
Thermal correction to Gibbs Free Energy 0.213688 Eh
Sum of electronic and zero-point Energies -595.365787 Eh
Sum of electronic and thermal Energies -595.351199 Eh
Sum of electronic and thermal Enthalpies -595.350255 Eh
Sum of electronic and thermal Free Energies -595.407704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2739 -2.6941 0.1157 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6249 -71.1842 -78.0822 3.6698 1.7932 -3.2240

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