GENERAL INFO

Title: 000283007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180553
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: -595.624637306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 2.5292 3.1015 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7240 -85.1654 -82.3104 -0.0105 -0.0123 -3.4438

JOB |

Energies

Energy Value Units
SCF Done: -595.624607282 Eh
Zero-point correction 0.260324 Eh
Thermal correction to Energy 0.272086 Eh
Thermal correction to Enthalpy 0.273030 Eh
Thermal correction to Gibbs Free Energy 0.223029 Eh
Sum of electronic and zero-point Energies -595.364284 Eh
Sum of electronic and thermal Energies -595.352521 Eh
Sum of electronic and thermal Enthalpies -595.351577 Eh
Sum of electronic and thermal Free Energies -595.401578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -2.6133 -3.0310 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7243 -85.3394 -82.1348 0.0004 0.0028 -3.3578

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