GENERAL INFO

Title: 000025914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -291.963185819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0223 -0.4659 -0.9270 1.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7508 -46.9637 -46.2549 0.4986 1.2207 -1.8030

JOB |

Energies

Energy Value Units
SCF Done: -291.963166976 Eh
Zero-point correction 0.202173 Eh
Thermal correction to Energy 0.212027 Eh
Thermal correction to Enthalpy 0.212971 Eh
Thermal correction to Gibbs Free Energy 0.167092 Eh
Sum of electronic and zero-point Energies -291.760994 Eh
Sum of electronic and thermal Energies -291.751140 Eh
Sum of electronic and thermal Enthalpies -291.750196 Eh
Sum of electronic and thermal Free Energies -291.796075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.4241 -0.9470 1.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7404 -46.8108 -46.4563 0.4340 -1.2320 1.8471

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