GENERAL INFO

Title: 000266288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.803481442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4797 3.2050 1.3471 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7900 -88.6685 -86.5707 -1.4034 -1.6005 -1.5368

JOB |

Energies

Energy Value Units
SCF Done: -597.803494380 Eh
Zero-point correction 0.286070 Eh
Thermal correction to Energy 0.300838 Eh
Thermal correction to Enthalpy 0.301782 Eh
Thermal correction to Gibbs Free Energy 0.243745 Eh
Sum of electronic and zero-point Energies -597.517425 Eh
Sum of electronic and thermal Energies -597.502656 Eh
Sum of electronic and thermal Enthalpies -597.501712 Eh
Sum of electronic and thermal Free Energies -597.559749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0702 -3.1590 1.0929 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5072 -89.2891 -86.3988 0.5945 1.1776 1.6807

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