GENERAL INFO

Title: 000056157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -407.318647790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 -0.0807 0.8338 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8566 -62.8126 -64.0027 -1.2639 0.4168 -2.2441

JOB |

Energies

Energy Value Units
SCF Done: -407.318699083 Eh
Zero-point correction 0.245026 Eh
Thermal correction to Energy 0.255004 Eh
Thermal correction to Enthalpy 0.255948 Eh
Thermal correction to Gibbs Free Energy 0.210508 Eh
Sum of electronic and zero-point Energies -407.073673 Eh
Sum of electronic and thermal Energies -407.063695 Eh
Sum of electronic and thermal Enthalpies -407.062751 Eh
Sum of electronic and thermal Free Energies -407.108191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4996 -0.0314 0.8404 0.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8264 -63.0621 -63.8367 -1.1510 0.5290 -2.2908

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