GENERAL INFO

Title: 000170513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -536.333678044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 -1.4853 -0.0121 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3744 -71.8747 -81.6117 -4.0854 0.1361 -0.0994

JOB |

Energies

Energy Value Units
SCF Done: -536.333678013 Eh
Zero-point correction 0.224892 Eh
Thermal correction to Energy 0.237253 Eh
Thermal correction to Enthalpy 0.238198 Eh
Thermal correction to Gibbs Free Energy 0.187421 Eh
Sum of electronic and zero-point Energies -536.108786 Eh
Sum of electronic and thermal Energies -536.096425 Eh
Sum of electronic and thermal Enthalpies -536.095480 Eh
Sum of electronic and thermal Free Energies -536.146257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6970 -1.4730 0.0008 1.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6254 -71.7892 -81.6147 -4.1476 0.0005 -0.0009

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