GENERAL INFO

Title: 000245055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.099154831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0373 -2.3955 0.1975 2.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9985 -81.0120 -76.5427 11.0885 -5.3495 -0.5995

JOB |

Energies

Energy Value Units
SCF Done: -524.099161103 Eh
Zero-point correction 0.317530 Eh
Thermal correction to Energy 0.334137 Eh
Thermal correction to Enthalpy 0.335081 Eh
Thermal correction to Gibbs Free Energy 0.271271 Eh
Sum of electronic and zero-point Energies -523.781631 Eh
Sum of electronic and thermal Energies -523.765024 Eh
Sum of electronic and thermal Enthalpies -523.764080 Eh
Sum of electronic and thermal Free Energies -523.827890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 2.4018 0.0862 2.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1062 -80.8873 -76.6708 11.3667 4.7958 0.7930

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