GENERAL INFO

Title: 000267305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2
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: -903.738056068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3442 -0.6844 0.9120 5.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2205 -120.3012 -124.2061 -2.2437 -10.2369 -1.6381

JOB |

Energies

Energy Value Units
SCF Done: -903.738068087 Eh
Zero-point correction 0.374563 Eh
Thermal correction to Energy 0.393095 Eh
Thermal correction to Enthalpy 0.394039 Eh
Thermal correction to Gibbs Free Energy 0.329717 Eh
Sum of electronic and zero-point Energies -903.363505 Eh
Sum of electronic and thermal Energies -903.344973 Eh
Sum of electronic and thermal Enthalpies -903.344029 Eh
Sum of electronic and thermal Free Energies -903.408351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3240 0.7783 -0.9549 5.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8157 -120.1767 -124.4654 2.0089 10.3942 -1.4535

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