GENERAL INFO

Title: 000175307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 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: -636.859232498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8528 -0.6423 -0.4363 5.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8787 -95.8942 -92.9685 -3.4850 -3.4731 4.6473

JOB |

Energies

Energy Value Units
SCF Done: -636.859236798 Eh
Zero-point correction 0.300106 Eh
Thermal correction to Energy 0.315454 Eh
Thermal correction to Enthalpy 0.316398 Eh
Thermal correction to Gibbs Free Energy 0.256526 Eh
Sum of electronic and zero-point Energies -636.559131 Eh
Sum of electronic and thermal Energies -636.543783 Eh
Sum of electronic and thermal Enthalpies -636.542839 Eh
Sum of electronic and thermal Free Energies -636.602711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8444 0.7983 -0.2476 5.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1866 -93.5565 -95.3928 -4.9205 2.5346 -4.7555

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