GENERAL INFO

Title: 000002130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408
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: -445.409550302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3546 1.1827 -0.0293 1.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8808 -69.2507 -66.6557 4.7151 -0.1178 0.0756

JOB |

Energies

Energy Value Units
SCF Done: -445.409518125 Eh
Zero-point correction 0.254025 Eh
Thermal correction to Energy 0.262840 Eh
Thermal correction to Enthalpy 0.263784 Eh
Thermal correction to Gibbs Free Energy 0.221567 Eh
Sum of electronic and zero-point Energies -445.155493 Eh
Sum of electronic and thermal Energies -445.146679 Eh
Sum of electronic and thermal Enthalpies -445.145734 Eh
Sum of electronic and thermal Free Energies -445.187952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 -0.0264 1.1865 1.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7692 -66.6550 -69.3906 -0.1047 4.6930 0.0593

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