GENERAL INFO

Title: 000138805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71789
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: -288.330825606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4539 -0.6393 1.3805 1.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6934 -40.2476 -44.5293 -0.4712 3.5216 2.3110

JOB |

Energies

Energy Value Units
SCF Done: -288.330827596 Eh
Zero-point correction 0.138182 Eh
Thermal correction to Energy 0.143504 Eh
Thermal correction to Enthalpy 0.144448 Eh
Thermal correction to Gibbs Free Energy 0.109601 Eh
Sum of electronic and zero-point Energies -288.192645 Eh
Sum of electronic and thermal Energies -288.187324 Eh
Sum of electronic and thermal Enthalpies -288.186379 Eh
Sum of electronic and thermal Free Energies -288.221226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5500 0.4795 1.4102 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3775 -39.8528 -45.3971 -0.0324 -3.1426 -2.0326

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