GENERAL INFO

Title: 000274276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N
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: -408.513530244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6243 1.2062 -0.1283 1.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2656 -65.2995 -63.5278 -5.2709 1.0788 1.1038

JOB |

Energies

Energy Value Units
SCF Done: -408.513526614 Eh
Zero-point correction 0.268730 Eh
Thermal correction to Energy 0.279317 Eh
Thermal correction to Enthalpy 0.280261 Eh
Thermal correction to Gibbs Free Energy 0.234065 Eh
Sum of electronic and zero-point Energies -408.244796 Eh
Sum of electronic and thermal Energies -408.234209 Eh
Sum of electronic and thermal Enthalpies -408.233265 Eh
Sum of electronic and thermal Free Energies -408.279461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6427 1.1982 0.1114 1.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3699 -65.1014 -63.5126 5.1842 1.0444 -1.1352

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