GENERAL INFO

Title: 000299827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO3
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: -978.790199389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0763 -1.5005 -0.7518 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5066 -139.5687 -122.5726 5.7497 9.0444 -2.6395

JOB |

Energies

Energy Value Units
SCF Done: -978.790101770 Eh
Zero-point correction 0.371727 Eh
Thermal correction to Energy 0.394526 Eh
Thermal correction to Enthalpy 0.395470 Eh
Thermal correction to Gibbs Free Energy 0.315994 Eh
Sum of electronic and zero-point Energies -978.418375 Eh
Sum of electronic and thermal Energies -978.395576 Eh
Sum of electronic and thermal Enthalpies -978.394631 Eh
Sum of electronic and thermal Free Energies -978.474108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -1.3292 1.0748 1.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4271 -137.7402 -125.2668 -3.9232 9.8438 5.3862

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