GENERAL INFO

Title: 000033273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21935
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: -536.328737267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4781 3.0916 0.3582 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1235 -73.7954 -81.6417 8.8580 4.0651 -2.0778

JOB |

Energies

Energy Value Units
SCF Done: -536.328729431 Eh
Zero-point correction 0.227202 Eh
Thermal correction to Energy 0.239391 Eh
Thermal correction to Enthalpy 0.240335 Eh
Thermal correction to Gibbs Free Energy 0.185746 Eh
Sum of electronic and zero-point Energies -536.101528 Eh
Sum of electronic and thermal Energies -536.089338 Eh
Sum of electronic and thermal Enthalpies -536.088394 Eh
Sum of electronic and thermal Free Energies -536.142983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4709 3.1106 0.1318 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2402 -74.2270 -81.3607 8.7079 3.2914 -2.6843

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