GENERAL INFO

Title: 000202050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -290.746759529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7274 0.2536 1.0964 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2377 -45.0046 -45.2445 1.4859 2.6810 1.9393

JOB |

Energies

Energy Value Units
SCF Done: -290.746762484 Eh
Zero-point correction 0.178716 Eh
Thermal correction to Energy 0.188066 Eh
Thermal correction to Enthalpy 0.189011 Eh
Thermal correction to Gibbs Free Energy 0.144531 Eh
Sum of electronic and zero-point Energies -290.568047 Eh
Sum of electronic and thermal Energies -290.558696 Eh
Sum of electronic and thermal Enthalpies -290.557752 Eh
Sum of electronic and thermal Free Energies -290.602232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7298 0.3159 1.0785 1.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3584 -44.7842 -45.5334 1.6108 2.4717 1.9009

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