GENERAL INFO

Title: 000138000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -289.545309879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0225 1.3238 1.0566 1.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8837 -43.5098 -45.8428 1.8652 -0.1350 0.7291

JOB |

Energies

Energy Value Units
SCF Done: -289.545300718 Eh
Zero-point correction 0.155111 Eh
Thermal correction to Energy 0.163956 Eh
Thermal correction to Enthalpy 0.164900 Eh
Thermal correction to Gibbs Free Energy 0.121601 Eh
Sum of electronic and zero-point Energies -289.390190 Eh
Sum of electronic and thermal Energies -289.381344 Eh
Sum of electronic and thermal Enthalpies -289.380400 Eh
Sum of electronic and thermal Free Energies -289.423700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 1.3581 1.0029 1.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7490 -43.6414 -45.7004 1.7526 -0.0791 0.7903

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