GENERAL INFO

Title: 000107838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84717
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: -535.150723729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1376 -1.9827 -0.9997 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1123 -63.1819 -83.1503 0.7397 3.0843 0.2949

JOB |

Energies

Energy Value Units
SCF Done: -535.150721499 Eh
Zero-point correction 0.207508 Eh
Thermal correction to Energy 0.217596 Eh
Thermal correction to Enthalpy 0.218540 Eh
Thermal correction to Gibbs Free Energy 0.172280 Eh
Sum of electronic and zero-point Energies -534.943214 Eh
Sum of electronic and thermal Energies -534.933126 Eh
Sum of electronic and thermal Enthalpies -534.932182 Eh
Sum of electronic and thermal Free Energies -534.978442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1281 -2.0077 0.9692 3.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5778 -63.1652 -83.2271 -0.4988 2.8160 -0.1299

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