GENERAL INFO

Title: 000011417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7234
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: -326.445072099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2563 1.2386 0.0000 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0444 -43.2421 -50.3990 -4.2028 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -326.445079626 Eh
Zero-point correction 0.141468 Eh
Thermal correction to Energy 0.149069 Eh
Thermal correction to Enthalpy 0.150013 Eh
Thermal correction to Gibbs Free Energy 0.109801 Eh
Sum of electronic and zero-point Energies -326.303611 Eh
Sum of electronic and thermal Energies -326.296011 Eh
Sum of electronic and thermal Enthalpies -326.295067 Eh
Sum of electronic and thermal Free Energies -326.335279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2034 1.3695 0.0000 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4125 -43.6191 -50.3990 -4.6481 0.0000 -0.0002

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