GENERAL INFO

Title: 000231227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140254
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: -596.883227872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4852 2.0494 -0.8640 2.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6855 -87.9810 -82.3759 0.2111 -0.3391 1.0883

JOB |

Energies

Energy Value Units
SCF Done: -596.883233700 Eh
Zero-point correction 0.279158 Eh
Thermal correction to Energy 0.294374 Eh
Thermal correction to Enthalpy 0.295318 Eh
Thermal correction to Gibbs Free Energy 0.235143 Eh
Sum of electronic and zero-point Energies -596.604076 Eh
Sum of electronic and thermal Energies -596.588860 Eh
Sum of electronic and thermal Enthalpies -596.587916 Eh
Sum of electronic and thermal Free Energies -596.648091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 1.9283 0.7944 2.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6940 -86.7596 -81.8241 -3.5002 -2.3824 -0.3052

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