GENERAL INFO

Title: 000273812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N
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: -479.858990464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 2.8154 -0.1454 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0170 -57.0034 -77.8245 -0.1106 0.7492 -0.5510

JOB |

Energies

Energy Value Units
SCF Done: -479.858986852 Eh
Zero-point correction 0.187967 Eh
Thermal correction to Energy 0.198145 Eh
Thermal correction to Enthalpy 0.199089 Eh
Thermal correction to Gibbs Free Energy 0.152011 Eh
Sum of electronic and zero-point Energies -479.671020 Eh
Sum of electronic and thermal Energies -479.660842 Eh
Sum of electronic and thermal Enthalpies -479.659897 Eh
Sum of electronic and thermal Free Energies -479.706976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 2.8180 0.0354 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9660 -56.9752 -77.8662 -0.1094 0.3838 -0.3582

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