GENERAL INFO

Title: 000142663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -326.437333018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2977 -0.7899 -0.1753 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7182 -46.3201 -49.3190 -1.0846 0.2249 -1.8376

JOB |

Energies

Energy Value Units
SCF Done: -326.437320022 Eh
Zero-point correction 0.143078 Eh
Thermal correction to Energy 0.150431 Eh
Thermal correction to Enthalpy 0.151375 Eh
Thermal correction to Gibbs Free Energy 0.111341 Eh
Sum of electronic and zero-point Energies -326.294242 Eh
Sum of electronic and thermal Energies -326.286889 Eh
Sum of electronic and thermal Enthalpies -326.285945 Eh
Sum of electronic and thermal Free Energies -326.325979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2187 0.7945 -0.4717 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2835 -45.3136 -50.1194 -1.6196 0.5384 0.4172

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