GENERAL INFO

Title: 000045186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28331
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: -407.317590286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 -0.6706 -0.4628 1.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3861 -62.1427 -63.9663 -1.7335 -1.8222 -1.1865

JOB |

Energies

Energy Value Units
SCF Done: -407.317604960 Eh
Zero-point correction 0.245009 Eh
Thermal correction to Energy 0.254806 Eh
Thermal correction to Enthalpy 0.255750 Eh
Thermal correction to Gibbs Free Energy 0.211110 Eh
Sum of electronic and zero-point Energies -407.072596 Eh
Sum of electronic and thermal Energies -407.062799 Eh
Sum of electronic and thermal Enthalpies -407.061854 Eh
Sum of electronic and thermal Free Energies -407.106495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 -0.6700 -0.5147 1.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1040 -62.1658 -64.1953 -1.6733 -1.8699 -1.1924

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