GENERAL INFO

Title: 000221132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N
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: -365.689618959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2335 -1.9589 -0.0015 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3102 -53.1806 -57.2532 6.6086 0.0027 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -365.689618898 Eh
Zero-point correction 0.169752 Eh
Thermal correction to Energy 0.178523 Eh
Thermal correction to Enthalpy 0.179467 Eh
Thermal correction to Gibbs Free Energy 0.135902 Eh
Sum of electronic and zero-point Energies -365.519866 Eh
Sum of electronic and thermal Energies -365.511096 Eh
Sum of electronic and thermal Enthalpies -365.510151 Eh
Sum of electronic and thermal Free Energies -365.553717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2087 1.9868 0.0006 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8057 -53.4430 -57.2531 -6.9716 -0.0024 0.0013

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