GENERAL INFO

Title: 000069381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62777
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 298.150 298.150 K
Pressure 1.00000 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: -290.773339263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 0.0000 0.9785 1.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9126 -43.9006 -46.8389 0.0000 -1.4360 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -290.773328504 Eh
Zero-point correction 0.182827 Eh
Thermal correction to Energy 0.190089 Eh
Thermal correction to Enthalpy 0.191033 Eh
Thermal correction to Gibbs Free Energy 0.152120 Eh
Sum of electronic and zero-point Energies -290.590502 Eh
Sum of electronic and thermal Energies -290.583239 Eh
Sum of electronic and thermal Enthalpies -290.582295 Eh
Sum of electronic and thermal Free Energies -290.621208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 0.0000 0.9697 1.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8275 -43.9006 -46.9380 0.0000 -1.3597 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -290.773328504 Eh
Zero-point correction 0.182827 Eh
Thermal correction to Energy 0.190089 Eh
Thermal correction to Enthalpy 0.191033 Eh
Thermal correction to Gibbs Free Energy 0.152120 Eh
Sum of electronic and zero-point Energies -290.590502 Eh
Sum of electronic and thermal Energies -290.583239 Eh
Sum of electronic and thermal Enthalpies -290.582295 Eh
Sum of electronic and thermal Free Energies -290.621208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 0.0000 0.9697 1.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8275 -43.9006 -46.9380 0.0000 -1.3597 0.0000

Report data Creative Commons License
This HTML file Creative Commons License