GENERAL INFO

Title: 000219602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128760
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: -289.568852651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9440 -1.3048 -0.4155 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9624 -42.5232 -43.3529 -2.2307 -0.7596 0.2616

JOB |

Energies

Energy Value Units
SCF Done: -289.568851986 Eh
Zero-point correction 0.155354 Eh
Thermal correction to Energy 0.164066 Eh
Thermal correction to Enthalpy 0.165010 Eh
Thermal correction to Gibbs Free Energy 0.122943 Eh
Sum of electronic and zero-point Energies -289.413498 Eh
Sum of electronic and thermal Energies -289.404786 Eh
Sum of electronic and thermal Enthalpies -289.403842 Eh
Sum of electronic and thermal Free Energies -289.445909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9527 -1.3425 -0.0086 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3192 -42.3657 -43.4276 2.4131 0.0147 0.0065

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