GENERAL INFO

Title: 000137789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -640.452361998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5106 0.9152 0.5535 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3180 -97.4048 -100.3571 -0.0766 -1.7528 -4.9921

JOB |

Energies

Energy Value Units
SCF Done: -640.452348873 Eh
Zero-point correction 0.365788 Eh
Thermal correction to Energy 0.384334 Eh
Thermal correction to Enthalpy 0.385279 Eh
Thermal correction to Gibbs Free Energy 0.315975 Eh
Sum of electronic and zero-point Energies -640.086561 Eh
Sum of electronic and thermal Energies -640.068014 Eh
Sum of electronic and thermal Enthalpies -640.067070 Eh
Sum of electronic and thermal Free Energies -640.136373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4978 -0.9470 -0.5578 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9114 -97.4705 -100.3285 -0.4320 1.5998 -4.9931

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