GENERAL INFO

Title: 000200182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -291.144051271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8120 -0.0001 -0.0006 1.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6814 -36.7016 -36.5966 -0.0009 -0.0012 0.1011

JOB |

Energies

Energy Value Units
SCF Done: -291.144044851 Eh
Zero-point correction 0.196856 Eh
Thermal correction to Energy 0.204388 Eh
Thermal correction to Enthalpy 0.205332 Eh
Thermal correction to Gibbs Free Energy 0.165524 Eh
Sum of electronic and zero-point Energies -290.947189 Eh
Sum of electronic and thermal Energies -290.939657 Eh
Sum of electronic and thermal Enthalpies -290.938712 Eh
Sum of electronic and thermal Free Energies -290.978521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6113 0.0002 0.0001 1.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8248 -36.6766 -36.6214 0.0003 -0.0003 -0.1108

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