GENERAL INFO

Title: 000089497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58018
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: -447.784214555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6169 0.9736 -0.3039 1.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0353 -68.4337 -72.1382 0.0699 -0.8838 1.4951

JOB |

Energies

Energy Value Units
SCF Done: -447.784216429 Eh
Zero-point correction 0.293647 Eh
Thermal correction to Energy 0.306649 Eh
Thermal correction to Enthalpy 0.307594 Eh
Thermal correction to Gibbs Free Energy 0.255755 Eh
Sum of electronic and zero-point Energies -447.490569 Eh
Sum of electronic and thermal Energies -447.477567 Eh
Sum of electronic and thermal Enthalpies -447.476623 Eh
Sum of electronic and thermal Free Energies -447.528461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6164 -0.9747 -0.3013 1.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0668 -68.4512 -72.1381 0.1073 0.8950 -1.5106

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