GENERAL INFO

Title: 000081454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.193571485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0810 -1.3272 1.3655 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9124 -64.6809 -69.8458 -1.6625 -4.4064 0.8948

JOB |

Energies

Energy Value Units
SCF Done: -444.193542288 Eh
Zero-point correction 0.225562 Eh
Thermal correction to Energy 0.236954 Eh
Thermal correction to Enthalpy 0.237899 Eh
Thermal correction to Gibbs Free Energy 0.186966 Eh
Sum of electronic and zero-point Energies -443.967980 Eh
Sum of electronic and thermal Energies -443.956588 Eh
Sum of electronic and thermal Enthalpies -443.955644 Eh
Sum of electronic and thermal Free Energies -444.006576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0291 -1.6988 -0.9222 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5508 -65.5928 -68.8920 -0.0688 -4.9321 -2.0024

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