GENERAL INFO

Title: 000069675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49766
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: -365.698724640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6667 -1.2563 -0.0622 2.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9408 -48.3328 -59.6315 -1.7085 0.1884 0.6472

JOB |

Energies

Energy Value Units
SCF Done: -365.698718345 Eh
Zero-point correction 0.169563 Eh
Thermal correction to Energy 0.178955 Eh
Thermal correction to Enthalpy 0.179899 Eh
Thermal correction to Gibbs Free Energy 0.134929 Eh
Sum of electronic and zero-point Energies -365.529155 Eh
Sum of electronic and thermal Energies -365.519763 Eh
Sum of electronic and thermal Enthalpies -365.518819 Eh
Sum of electronic and thermal Free Energies -365.563790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6263 -1.3097 -0.0056 2.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2199 -48.3281 -59.6727 1.6695 0.0253 0.0151

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