GENERAL INFO

Title: 000268948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2
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: -535.168476231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8616 -0.3212 -0.1117 5.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7012 -64.1324 -82.0461 -0.1655 0.1342 -0.1097

JOB |

Energies

Energy Value Units
SCF Done: -535.168398083 Eh
Zero-point correction 0.204342 Eh
Thermal correction to Energy 0.216152 Eh
Thermal correction to Enthalpy 0.217097 Eh
Thermal correction to Gibbs Free Energy 0.166980 Eh
Sum of electronic and zero-point Energies -534.964056 Eh
Sum of electronic and thermal Energies -534.952246 Eh
Sum of electronic and thermal Enthalpies -534.951302 Eh
Sum of electronic and thermal Free Energies -535.001419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8581 0.3949 0.0145 5.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5741 -64.2411 -82.0462 1.0785 -0.0544 -0.0233

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