GENERAL INFO

Title: 000023878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1
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: -790.243235474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4738 -0.5056 0.7442 1.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6499 -111.7253 -114.9164 0.6466 2.9969 2.4334

JOB |

Energies

Energy Value Units
SCF Done: -790.243237147 Eh
Zero-point correction 0.344588 Eh
Thermal correction to Energy 0.362807 Eh
Thermal correction to Enthalpy 0.363751 Eh
Thermal correction to Gibbs Free Energy 0.297133 Eh
Sum of electronic and zero-point Energies -789.898649 Eh
Sum of electronic and thermal Energies -789.880430 Eh
Sum of electronic and thermal Enthalpies -789.879486 Eh
Sum of electronic and thermal Free Energies -789.946104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 -0.2877 0.8124 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0921 -110.8495 -115.5979 0.3853 2.3187 2.4666

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