GENERAL INFO

Title: 000096776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 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: -729.246297892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0513 -0.1408 -3.4228 3.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2180 -98.9713 -99.2075 0.8007 9.2912 4.7797

JOB |

Energies

Energy Value Units
SCF Done: -729.246256913 Eh
Zero-point correction 0.316924 Eh
Thermal correction to Energy 0.333351 Eh
Thermal correction to Enthalpy 0.334296 Eh
Thermal correction to Gibbs Free Energy 0.271744 Eh
Sum of electronic and zero-point Energies -728.929333 Eh
Sum of electronic and thermal Energies -728.912906 Eh
Sum of electronic and thermal Enthalpies -728.911961 Eh
Sum of electronic and thermal Free Energies -728.974513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 0.0542 3.2764 3.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6102 -99.6455 -97.4380 -0.1457 9.0553 -4.2773

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