GENERAL INFO

Title: 000075949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47681
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: -536.354106421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2916 1.5005 -0.8459 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4613 -60.4647 -81.1945 5.5013 1.4935 -1.1637

JOB |

Energies

Energy Value Units
SCF Done: -536.354168253 Eh
Zero-point correction 0.227092 Eh
Thermal correction to Energy 0.239685 Eh
Thermal correction to Enthalpy 0.240629 Eh
Thermal correction to Gibbs Free Energy 0.188057 Eh
Sum of electronic and zero-point Energies -536.127076 Eh
Sum of electronic and thermal Energies -536.114483 Eh
Sum of electronic and thermal Enthalpies -536.113539 Eh
Sum of electronic and thermal Free Energies -536.166111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 1.4860 0.8962 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6847 -61.3912 -81.1366 -6.8383 0.9842 2.0128

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