GENERAL INFO

Title: 000143338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75686
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: -407.329860374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 -0.7629 -0.8226 1.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7567 -63.4806 -63.3466 0.1264 0.0958 -1.2368

JOB |

Energies

Energy Value Units
SCF Done: -407.329830726 Eh
Zero-point correction 0.244118 Eh
Thermal correction to Energy 0.254314 Eh
Thermal correction to Enthalpy 0.255258 Eh
Thermal correction to Gibbs Free Energy 0.208277 Eh
Sum of electronic and zero-point Energies -407.085713 Eh
Sum of electronic and thermal Energies -407.075517 Eh
Sum of electronic and thermal Enthalpies -407.074573 Eh
Sum of electronic and thermal Free Energies -407.121554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.7695 -0.8190 1.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7482 -63.4493 -63.3596 -0.0012 -0.0035 -1.2232

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