GENERAL INFO

Title: 000046831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.570585247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2486 0.0000 0.2395 0.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1053 -68.5851 -71.0474 0.0000 1.8151 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -446.570593422 Eh
Zero-point correction 0.272183 Eh
Thermal correction to Energy 0.283485 Eh
Thermal correction to Enthalpy 0.284429 Eh
Thermal correction to Gibbs Free Energy 0.236627 Eh
Sum of electronic and zero-point Energies -446.298410 Eh
Sum of electronic and thermal Energies -446.287108 Eh
Sum of electronic and thermal Enthalpies -446.286164 Eh
Sum of electronic and thermal Free Energies -446.333967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2550 0.0000 0.2323 0.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2385 -68.5852 -70.9553 0.0000 -1.8864 -0.0001

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