GENERAL INFO

Title: 000235421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.403287921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9226 -2.4944 2.5043 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5283 -120.3400 -116.8444 -12.3900 15.6416 2.8187

JOB |

Energies

Energy Value Units
SCF Done: -827.403300810 Eh
Zero-point correction 0.341399 Eh
Thermal correction to Energy 0.360587 Eh
Thermal correction to Enthalpy 0.361532 Eh
Thermal correction to Gibbs Free Energy 0.292630 Eh
Sum of electronic and zero-point Energies -827.061902 Eh
Sum of electronic and thermal Energies -827.042713 Eh
Sum of electronic and thermal Enthalpies -827.041769 Eh
Sum of electronic and thermal Free Energies -827.110671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9563 2.4332 -2.5519 3.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1092 -119.8160 -117.8378 12.0743 -15.4174 3.0027

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