GENERAL INFO

Title: 000169492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.800300250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9983 -0.2752 0.2209 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9701 -119.8875 -129.9082 -9.7226 0.9122 -1.4477

JOB |

Energies

Energy Value Units
SCF Done: -978.800295772 Eh
Zero-point correction 0.376126 Eh
Thermal correction to Energy 0.395825 Eh
Thermal correction to Enthalpy 0.396769 Eh
Thermal correction to Gibbs Free Energy 0.329400 Eh
Sum of electronic and zero-point Energies -978.424170 Eh
Sum of electronic and thermal Energies -978.404471 Eh
Sum of electronic and thermal Enthalpies -978.403527 Eh
Sum of electronic and thermal Free Energies -978.470896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9929 0.3231 -0.2075 2.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2151 -120.3294 -129.9341 10.1599 -0.8030 -1.3647

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