GENERAL INFO

Title: 000200032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120357
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: -447.784257297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3108 0.2552 0.5264 1.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2340 -72.3020 -69.8845 2.1193 -0.7946 -1.5696

JOB |

Energies

Energy Value Units
SCF Done: -447.784169388 Eh
Zero-point correction 0.293663 Eh
Thermal correction to Energy 0.306381 Eh
Thermal correction to Enthalpy 0.307325 Eh
Thermal correction to Gibbs Free Energy 0.255402 Eh
Sum of electronic and zero-point Energies -447.490507 Eh
Sum of electronic and thermal Energies -447.477789 Eh
Sum of electronic and thermal Enthalpies -447.476844 Eh
Sum of electronic and thermal Free Energies -447.528768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3113 -0.2206 -0.5404 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4278 -72.1098 -70.0226 -2.1621 0.6631 -1.6692

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