GENERAL INFO

Title: 000090522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -708.161381695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4184 1.8753 -1.8843 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2498 -96.0519 -100.1741 -1.4311 -6.1178 3.2287

JOB |

Energies

Energy Value Units
SCF Done: -708.161496762 Eh
Zero-point correction 0.308119 Eh
Thermal correction to Energy 0.323073 Eh
Thermal correction to Enthalpy 0.324018 Eh
Thermal correction to Gibbs Free Energy 0.265619 Eh
Sum of electronic and zero-point Energies -707.853378 Eh
Sum of electronic and thermal Energies -707.838423 Eh
Sum of electronic and thermal Enthalpies -707.837479 Eh
Sum of electronic and thermal Free Energies -707.895878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 -1.2930 2.0333 3.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9790 -96.4342 -100.4653 3.3425 6.0660 1.9298

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