GENERAL INFO

Title: 000014522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9261
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: -407.313101788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 -0.0006 -0.6099 0.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3549 -61.5270 -64.9268 0.0023 -0.5432 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -407.313102895 Eh
Zero-point correction 0.246091 Eh
Thermal correction to Energy 0.254784 Eh
Thermal correction to Enthalpy 0.255729 Eh
Thermal correction to Gibbs Free Energy 0.213240 Eh
Sum of electronic and zero-point Energies -407.067011 Eh
Sum of electronic and thermal Energies -407.058319 Eh
Sum of electronic and thermal Enthalpies -407.057374 Eh
Sum of electronic and thermal Free Energies -407.099863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1339 0.0007 -0.6141 0.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3982 -61.5272 -64.9179 0.0021 0.6294 0.0038

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