GENERAL INFO

Title: 000011357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -365.706227912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4595 -1.5787 0.0679 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6619 -45.2864 -59.6301 -0.9586 2.1475 1.0836

JOB |

Energies

Energy Value Units
SCF Done: -365.706218988 Eh
Zero-point correction 0.170458 Eh
Thermal correction to Energy 0.179402 Eh
Thermal correction to Enthalpy 0.180347 Eh
Thermal correction to Gibbs Free Energy 0.137257 Eh
Sum of electronic and zero-point Energies -365.535761 Eh
Sum of electronic and thermal Energies -365.526817 Eh
Sum of electronic and thermal Enthalpies -365.525872 Eh
Sum of electronic and thermal Free Energies -365.568962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5024 1.5281 -0.1860 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0219 -45.3008 -59.6633 0.7316 -2.2963 0.1540

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