GENERAL INFO

Title: 000079129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -327.595007968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3637 -0.0002 -2.5917 4.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8777 -47.6280 -49.7925 -0.0007 -5.9924 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -327.595010466 Eh
Zero-point correction 0.165615 Eh
Thermal correction to Energy 0.173208 Eh
Thermal correction to Enthalpy 0.174153 Eh
Thermal correction to Gibbs Free Energy 0.133962 Eh
Sum of electronic and zero-point Energies -327.429395 Eh
Sum of electronic and thermal Energies -327.421802 Eh
Sum of electronic and thermal Enthalpies -327.420858 Eh
Sum of electronic and thermal Free Energies -327.461048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2014 0.0001 2.7894 4.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9617 -47.6279 -50.7066 0.0003 6.9516 -0.0001

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