GENERAL INFO

Title: 000286062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2
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: -904.893028140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1463 0.1209 -0.3121 6.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2541 -111.8712 -127.7605 1.2645 -0.0128 -2.8774

JOB |

Energies

Energy Value Units
SCF Done: -904.892896230 Eh
Zero-point correction 0.395151 Eh
Thermal correction to Energy 0.414798 Eh
Thermal correction to Enthalpy 0.415742 Eh
Thermal correction to Gibbs Free Energy 0.346979 Eh
Sum of electronic and zero-point Energies -904.497745 Eh
Sum of electronic and thermal Energies -904.478098 Eh
Sum of electronic and thermal Enthalpies -904.477154 Eh
Sum of electronic and thermal Free Energies -904.545917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1468 0.1995 0.2595 6.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6255 -111.4935 -128.1789 -1.8828 0.2893 1.2396

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