GENERAL INFO

Title: 000058733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38160
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: -536.334185787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 0.0116 -3.1081 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9787 -71.6616 -82.0182 0.0188 -4.5266 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -536.334184765 Eh
Zero-point correction 0.224983 Eh
Thermal correction to Energy 0.237270 Eh
Thermal correction to Enthalpy 0.238214 Eh
Thermal correction to Gibbs Free Energy 0.185615 Eh
Sum of electronic and zero-point Energies -536.109202 Eh
Sum of electronic and thermal Energies -536.096914 Eh
Sum of electronic and thermal Enthalpies -536.095970 Eh
Sum of electronic and thermal Free Energies -536.148570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9032 0.0098 3.1055 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1123 -71.6617 -82.2065 -0.0151 -4.1827 0.0148

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