GENERAL INFO

Title: 000232152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.306557933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6883 -0.1709 0.9194 3.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8482 -111.9029 -105.0833 2.8638 -3.1630 -2.6260

JOB |

Energies

Energy Value Units
SCF Done: -789.306618076 Eh
Zero-point correction 0.337669 Eh
Thermal correction to Energy 0.355895 Eh
Thermal correction to Enthalpy 0.356839 Eh
Thermal correction to Gibbs Free Energy 0.291551 Eh
Sum of electronic and zero-point Energies -788.968949 Eh
Sum of electronic and thermal Energies -788.950723 Eh
Sum of electronic and thermal Enthalpies -788.949779 Eh
Sum of electronic and thermal Free Energies -789.015067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5934 0.9415 0.8217 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2375 -108.6835 -106.6926 0.8886 -0.9223 -4.6415

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