GENERAL INFO

Title: 000230173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.454836565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 3.5670 -0.2748 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9688 -94.7206 -88.9412 6.8764 -0.6250 -2.8259

JOB |

Energies

Energy Value Units
SCF Done: -601.454867558 Eh
Zero-point correction 0.351446 Eh
Thermal correction to Energy 0.369975 Eh
Thermal correction to Enthalpy 0.370920 Eh
Thermal correction to Gibbs Free Energy 0.301415 Eh
Sum of electronic and zero-point Energies -601.103422 Eh
Sum of electronic and thermal Energies -601.084892 Eh
Sum of electronic and thermal Enthalpies -601.083948 Eh
Sum of electronic and thermal Free Energies -601.153452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9023 1.3755 -3.3042 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9338 -92.1561 -91.9876 2.8092 -6.4480 3.8827

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