GENERAL INFO

Title: 000025153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17687
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: -447.770485749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -0.0596 0.6718 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4449 -69.8830 -72.2031 0.2031 -0.7582 0.5111

JOB |

Energies

Energy Value Units
SCF Done: -447.770491029 Eh
Zero-point correction 0.294374 Eh
Thermal correction to Energy 0.307124 Eh
Thermal correction to Enthalpy 0.308069 Eh
Thermal correction to Gibbs Free Energy 0.254680 Eh
Sum of electronic and zero-point Energies -447.476117 Eh
Sum of electronic and thermal Energies -447.463367 Eh
Sum of electronic and thermal Enthalpies -447.462422 Eh
Sum of electronic and thermal Free Energies -447.515811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 -0.0555 0.6720 0.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4325 -69.8688 -72.2452 0.1936 -0.8015 0.4745

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