GENERAL INFO

Title: 000208442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.296902780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 2.6552 0.0000 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3397 -64.0944 -111.1480 -1.4326 0.9485 -0.1480

JOB |

Energies

Energy Value Units
SCF Done: -744.296901565 Eh
Zero-point correction 0.281478 Eh
Thermal correction to Energy 0.296484 Eh
Thermal correction to Enthalpy 0.297428 Eh
Thermal correction to Gibbs Free Energy 0.240651 Eh
Sum of electronic and zero-point Energies -744.015423 Eh
Sum of electronic and thermal Energies -744.000417 Eh
Sum of electronic and thermal Enthalpies -743.999473 Eh
Sum of electronic and thermal Free Energies -744.056251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5428 2.2264 0.0113 2.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3456 -64.5243 -111.1580 -1.4731 0.0134 0.0059

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