GENERAL INFO

Title: 000243969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147297
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: -601.439743753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9024 2.1488 2.7045 3.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7974 -89.0830 -93.4715 -2.1998 -3.5796 -2.0724

JOB |

Energies

Energy Value Units
SCF Done: -601.439703205 Eh
Zero-point correction 0.350986 Eh
Thermal correction to Energy 0.369129 Eh
Thermal correction to Enthalpy 0.370074 Eh
Thermal correction to Gibbs Free Energy 0.303971 Eh
Sum of electronic and zero-point Energies -601.088717 Eh
Sum of electronic and thermal Energies -601.070574 Eh
Sum of electronic and thermal Enthalpies -601.069630 Eh
Sum of electronic and thermal Free Energies -601.135733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 2.5814 2.5890 3.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0102 -89.8571 -93.5058 -1.8784 -3.0867 -2.8740

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