GENERAL INFO

Title: 000141818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73078
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: -288.345819059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6489 0.0000 0.1505 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0145 -39.6249 -46.7288 0.0008 0.0826 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -288.345817958 Eh
Zero-point correction 0.135971 Eh
Thermal correction to Energy 0.142977 Eh
Thermal correction to Enthalpy 0.143922 Eh
Thermal correction to Gibbs Free Energy 0.104748 Eh
Sum of electronic and zero-point Energies -288.209847 Eh
Sum of electronic and thermal Energies -288.202841 Eh
Sum of electronic and thermal Enthalpies -288.201896 Eh
Sum of electronic and thermal Free Energies -288.241070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6483 0.0000 0.1576 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2235 -39.6249 -46.7255 0.0008 -0.0265 0.0001

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