GENERAL INFO

Title: 000219970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO
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: -826.184763088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5654 -1.4324 -2.2540 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2704 -110.3336 -126.3893 -1.7766 -2.2408 -3.6917

JOB |

Energies

Energy Value Units
SCF Done: -826.184756199 Eh
Zero-point correction 0.322596 Eh
Thermal correction to Energy 0.340068 Eh
Thermal correction to Enthalpy 0.341012 Eh
Thermal correction to Gibbs Free Energy 0.277238 Eh
Sum of electronic and zero-point Energies -825.862160 Eh
Sum of electronic and thermal Energies -825.844689 Eh
Sum of electronic and thermal Enthalpies -825.843744 Eh
Sum of electronic and thermal Free Energies -825.907518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5174 1.5241 2.2478 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4849 -110.1472 -126.4217 2.1430 1.8260 -3.6361

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