GENERAL INFO

Title: 000257824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161548
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: -827.403373795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5842 -3.6484 -0.6558 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9062 -114.6322 -124.0362 -21.9058 -9.7299 4.5459

JOB |

Energies

Energy Value Units
SCF Done: -827.403371443 Eh
Zero-point correction 0.343441 Eh
Thermal correction to Energy 0.363053 Eh
Thermal correction to Enthalpy 0.363997 Eh
Thermal correction to Gibbs Free Energy 0.289917 Eh
Sum of electronic and zero-point Energies -827.059930 Eh
Sum of electronic and thermal Energies -827.040318 Eh
Sum of electronic and thermal Enthalpies -827.039374 Eh
Sum of electronic and thermal Free Energies -827.113454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 3.6553 -0.6073 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8223 -114.5337 -124.3015 -21.7074 9.2665 -4.2129

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