GENERAL INFO

Title: 000021609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.276960321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 -0.2832 -0.9388 0.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8449 -56.5898 -59.4804 0.2611 1.7962 0.4601

JOB |

Energies

Energy Value Units
SCF Done: -369.276962907 Eh
Zero-point correction 0.238847 Eh
Thermal correction to Energy 0.248861 Eh
Thermal correction to Enthalpy 0.249805 Eh
Thermal correction to Gibbs Free Energy 0.203681 Eh
Sum of electronic and zero-point Energies -369.038116 Eh
Sum of electronic and thermal Energies -369.028102 Eh
Sum of electronic and thermal Enthalpies -369.027158 Eh
Sum of electronic and thermal Free Energies -369.073282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -0.2835 0.9389 0.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8156 -56.5827 -59.5166 -0.2534 1.7434 -0.4530

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