GENERAL INFO

Title: 000247769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N
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: -289.502466001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 -1.6167 -0.3715 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6250 -40.9217 -44.9468 3.3057 1.2620 -2.7329

JOB |

Energies

Energy Value Units
SCF Done: -289.502477233 Eh
Zero-point correction 0.154191 Eh
Thermal correction to Energy 0.163443 Eh
Thermal correction to Enthalpy 0.164387 Eh
Thermal correction to Gibbs Free Energy 0.121479 Eh
Sum of electronic and zero-point Energies -289.348286 Eh
Sum of electronic and thermal Energies -289.339034 Eh
Sum of electronic and thermal Enthalpies -289.338090 Eh
Sum of electronic and thermal Free Energies -289.380998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 -1.5676 -0.3183 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3578 -39.6389 -44.7412 2.6018 1.9103 -2.4164

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