GENERAL INFO

Title: 000047256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30414
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: -407.321163184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2118 0.1978 0.6770 0.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5015 -61.9635 -64.7274 0.4115 -0.1404 -0.4600

JOB |

Energies

Energy Value Units
SCF Done: -407.321165146 Eh
Zero-point correction 0.245195 Eh
Thermal correction to Energy 0.254786 Eh
Thermal correction to Enthalpy 0.255730 Eh
Thermal correction to Gibbs Free Energy 0.211428 Eh
Sum of electronic and zero-point Energies -407.075970 Eh
Sum of electronic and thermal Energies -407.066379 Eh
Sum of electronic and thermal Enthalpies -407.065435 Eh
Sum of electronic and thermal Free Energies -407.109737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1969 -0.1979 0.6816 0.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5466 -61.9235 -64.7404 0.4244 0.1148 0.4277

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