GENERAL INFO

Title: 000109078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -447.762405295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 -0.3631 1.2474 1.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5666 -72.5120 -71.7335 -0.8151 -0.5486 0.9903

JOB |

Energies

Energy Value Units
SCF Done: -447.762413388 Eh
Zero-point correction 0.288974 Eh
Thermal correction to Energy 0.303941 Eh
Thermal correction to Enthalpy 0.304885 Eh
Thermal correction to Gibbs Free Energy 0.246078 Eh
Sum of electronic and zero-point Energies -447.473440 Eh
Sum of electronic and thermal Energies -447.458473 Eh
Sum of electronic and thermal Enthalpies -447.457528 Eh
Sum of electronic and thermal Free Energies -447.516336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3520 0.2185 1.2953 1.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6406 -72.1116 -71.9876 -1.1905 0.1989 -1.0083

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