GENERAL INFO

Title: 000030382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -639.608568225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2146 -0.8672 0.1140 9.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5197 -89.8475 -84.0143 5.7050 -0.5452 0.1420

JOB |

Energies

Energy Value Units
SCF Done: -639.608586873 Eh
Zero-point correction 0.360192 Eh
Thermal correction to Energy 0.375372 Eh
Thermal correction to Enthalpy 0.376317 Eh
Thermal correction to Gibbs Free Energy 0.319393 Eh
Sum of electronic and zero-point Energies -639.248395 Eh
Sum of electronic and thermal Energies -639.233214 Eh
Sum of electronic and thermal Enthalpies -639.232270 Eh
Sum of electronic and thermal Free Energies -639.289194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4603 -1.1575 -0.0386 8.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4823 -89.3641 -84.1874 6.6296 0.5182 -0.9919

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