GENERAL INFO

Title: 000151246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -860.398239016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7697 -1.9176 0.3615 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5651 -116.6021 -123.4585 -4.0432 -6.7283 4.9218

JOB |

Energies

Energy Value Units
SCF Done: -860.398175079 Eh
Zero-point correction 0.331611 Eh
Thermal correction to Energy 0.348344 Eh
Thermal correction to Enthalpy 0.349288 Eh
Thermal correction to Gibbs Free Energy 0.287357 Eh
Sum of electronic and zero-point Energies -860.066565 Eh
Sum of electronic and thermal Energies -860.049831 Eh
Sum of electronic and thermal Enthalpies -860.048887 Eh
Sum of electronic and thermal Free Energies -860.110818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5932 2.1342 -0.4448 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7332 -116.9990 -123.6399 3.7146 7.0274 4.1928

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