GENERAL INFO

Title: 000022297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.501224761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0680 0.3194 -0.3009 1.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3961 -62.8118 -65.0343 0.3847 -2.8637 -0.0707

JOB |

Energies

Energy Value Units
SCF Done: -408.501116040 Eh
Zero-point correction 0.261616 Eh
Thermal correction to Energy 0.275162 Eh
Thermal correction to Enthalpy 0.276107 Eh
Thermal correction to Gibbs Free Energy 0.221385 Eh
Sum of electronic and zero-point Energies -408.239500 Eh
Sum of electronic and thermal Energies -408.225954 Eh
Sum of electronic and thermal Enthalpies -408.225009 Eh
Sum of electronic and thermal Free Energies -408.279731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0554 0.2369 0.4045 1.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1723 -62.8395 -65.4123 -0.2359 -2.6931 0.3819

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