GENERAL INFO

Title: 000144581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77096
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: -407.246908024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 0.0989 0.6767 0.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0693 -62.3027 -64.9542 1.2774 -1.3230 0.3368

JOB |

Energies

Energy Value Units
SCF Done: -407.246910396 Eh
Zero-point correction 0.238563 Eh
Thermal correction to Energy 0.252064 Eh
Thermal correction to Enthalpy 0.253008 Eh
Thermal correction to Gibbs Free Energy 0.196600 Eh
Sum of electronic and zero-point Energies -407.008347 Eh
Sum of electronic and thermal Energies -406.994846 Eh
Sum of electronic and thermal Enthalpies -406.993902 Eh
Sum of electronic and thermal Free Energies -407.050310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0837 0.0873 -0.6792 0.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9309 -62.4075 -64.9658 -0.9728 -1.0615 -0.3932

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