GENERAL INFO

Title: 000275505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO
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: -829.737136535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3013 -1.9663 2.3600 3.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5531 -118.9720 -129.0500 4.8068 -8.2163 9.9886

JOB |

Energies

Energy Value Units
SCF Done: -829.737154010 Eh
Zero-point correction 0.389177 Eh
Thermal correction to Energy 0.408537 Eh
Thermal correction to Enthalpy 0.409481 Eh
Thermal correction to Gibbs Free Energy 0.339171 Eh
Sum of electronic and zero-point Energies -829.347977 Eh
Sum of electronic and thermal Energies -829.328617 Eh
Sum of electronic and thermal Enthalpies -829.327673 Eh
Sum of electronic and thermal Free Energies -829.397983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 0.9906 -2.9027 3.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8136 -113.6665 -134.1174 -1.5460 9.3583 4.2016

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