GENERAL INFO

Title: 000222503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132606
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: -827.363194299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1331 -0.9710 0.6514 4.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1894 -112.5198 -118.0692 3.7114 7.7223 1.1975

JOB |

Energies

Energy Value Units
SCF Done: -827.363165751 Eh
Zero-point correction 0.343240 Eh
Thermal correction to Energy 0.362280 Eh
Thermal correction to Enthalpy 0.363224 Eh
Thermal correction to Gibbs Free Energy 0.293639 Eh
Sum of electronic and zero-point Energies -827.019926 Eh
Sum of electronic and thermal Energies -827.000886 Eh
Sum of electronic and thermal Enthalpies -826.999942 Eh
Sum of electronic and thermal Free Energies -827.069527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1610 -0.7650 0.7419 4.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8876 -112.6080 -118.2413 3.9974 7.3970 0.3937

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