GENERAL INFO

Title: 000016106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3
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: -899.643588945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4016 2.0989 0.1672 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3765 -123.0412 -130.1894 -3.7787 5.7778 -4.2069

JOB |

Energies

Energy Value Units
SCF Done: -899.643573794 Eh
Zero-point correction 0.358535 Eh
Thermal correction to Energy 0.376739 Eh
Thermal correction to Enthalpy 0.377683 Eh
Thermal correction to Gibbs Free Energy 0.312519 Eh
Sum of electronic and zero-point Energies -899.285039 Eh
Sum of electronic and thermal Energies -899.266835 Eh
Sum of electronic and thermal Enthalpies -899.265891 Eh
Sum of electronic and thermal Free Energies -899.331054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2357 2.2671 -0.2524 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5798 -123.4047 -130.4702 3.8770 5.8653 3.5588

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