GENERAL INFO

Title: 000135185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -600.007087065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0166 0.5682 -0.9590 1.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5585 -91.3649 -92.5642 -2.7788 4.0670 -3.7518

JOB |

Energies

Energy Value Units
SCF Done: -600.007051724 Eh
Zero-point correction 0.318326 Eh
Thermal correction to Energy 0.333129 Eh
Thermal correction to Enthalpy 0.334073 Eh
Thermal correction to Gibbs Free Energy 0.276052 Eh
Sum of electronic and zero-point Energies -599.688725 Eh
Sum of electronic and thermal Energies -599.673923 Eh
Sum of electronic and thermal Enthalpies -599.672979 Eh
Sum of electronic and thermal Free Energies -599.731000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 0.2926 -1.0786 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0245 -93.3899 -90.5179 -1.5549 4.4219 -3.5410

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