GENERAL INFO

Title: 000076928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2
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: -535.178234011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5266 -0.4659 0.0006 0.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4058 -70.4492 -82.1138 -4.0377 -0.0042 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -535.178243425 Eh
Zero-point correction 0.204576 Eh
Thermal correction to Energy 0.216065 Eh
Thermal correction to Enthalpy 0.217009 Eh
Thermal correction to Gibbs Free Energy 0.168080 Eh
Sum of electronic and zero-point Energies -534.973667 Eh
Sum of electronic and thermal Energies -534.962178 Eh
Sum of electronic and thermal Enthalpies -534.961234 Eh
Sum of electronic and thermal Free Energies -535.010164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5471 0.4415 -0.0006 0.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1190 -70.8024 -82.1140 3.4909 0.0043 0.0012

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