GENERAL INFO

Title: 000070689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -288.317098188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0016 -0.3577 0.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8384 -39.8415 -48.0203 0.0053 -0.0056 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -288.317099877 Eh
Zero-point correction 0.133024 Eh
Thermal correction to Energy 0.140741 Eh
Thermal correction to Enthalpy 0.141685 Eh
Thermal correction to Gibbs Free Energy 0.101470 Eh
Sum of electronic and zero-point Energies -288.184076 Eh
Sum of electronic and thermal Energies -288.176359 Eh
Sum of electronic and thermal Enthalpies -288.175415 Eh
Sum of electronic and thermal Free Energies -288.215630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0002 -0.3578 0.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8455 -39.8343 -47.9912 -0.0016 0.0046 0.0036

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