GENERAL INFO

Title: 000280219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.631778158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3404 3.3792 1.2164 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6916 -120.0123 -134.6732 -4.0852 2.4398 3.3250

JOB |

Energies

Energy Value Units
SCF Done: -977.631741573 Eh
Zero-point correction 0.351826 Eh
Thermal correction to Energy 0.372628 Eh
Thermal correction to Enthalpy 0.373572 Eh
Thermal correction to Gibbs Free Energy 0.300549 Eh
Sum of electronic and zero-point Energies -977.279916 Eh
Sum of electronic and thermal Energies -977.259113 Eh
Sum of electronic and thermal Enthalpies -977.258169 Eh
Sum of electronic and thermal Free Energies -977.331193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 3.4022 0.9333 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2755 -119.7281 -135.0336 -3.4868 3.8466 1.9698

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