GENERAL INFO

Title: 000049477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33326
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: -978.846590282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8173 0.0199 -1.6210 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0602 -104.9059 -132.9191 15.7029 5.4717 -0.2000

JOB |

Energies

Energy Value Units
SCF Done: -978.846681769 Eh
Zero-point correction 0.374278 Eh
Thermal correction to Energy 0.395820 Eh
Thermal correction to Enthalpy 0.396764 Eh
Thermal correction to Gibbs Free Energy 0.323273 Eh
Sum of electronic and zero-point Energies -978.472404 Eh
Sum of electronic and thermal Energies -978.450862 Eh
Sum of electronic and thermal Enthalpies -978.449918 Eh
Sum of electronic and thermal Free Energies -978.523409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8376 0.2098 -1.5582 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6016 -104.4845 -132.5963 14.4930 6.5838 2.2123

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