GENERAL INFO

Title: 000106590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -445.353676438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -0.0004 0.8401 0.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9400 -65.2777 -70.8623 -0.0003 1.2781 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -445.353674820 Eh
Zero-point correction 0.250067 Eh
Thermal correction to Energy 0.260396 Eh
Thermal correction to Enthalpy 0.261340 Eh
Thermal correction to Gibbs Free Energy 0.214452 Eh
Sum of electronic and zero-point Energies -445.103608 Eh
Sum of electronic and thermal Energies -445.093279 Eh
Sum of electronic and thermal Enthalpies -445.092335 Eh
Sum of electronic and thermal Free Energies -445.139223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0466 -0.0003 0.8402 0.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9412 -65.2777 -70.8986 -0.0002 1.3334 0.0012

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