GENERAL INFO

Title: 000081115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50205
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: -407.300351122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3364 -0.4323 -0.9975 1.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0876 -60.5601 -65.8229 0.8379 0.7547 1.4164

JOB |

Energies

Energy Value Units
SCF Done: -407.300317712 Eh
Zero-point correction 0.243076 Eh
Thermal correction to Energy 0.254061 Eh
Thermal correction to Enthalpy 0.255005 Eh
Thermal correction to Gibbs Free Energy 0.205685 Eh
Sum of electronic and zero-point Energies -407.057241 Eh
Sum of electronic and thermal Energies -407.046257 Eh
Sum of electronic and thermal Enthalpies -407.045313 Eh
Sum of electronic and thermal Free Energies -407.094633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3297 -0.3753 1.0225 1.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0842 -60.7727 -65.6324 -0.8204 0.8862 -1.7440

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