GENERAL INFO

Title: 000208911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -574.392572066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5507 -2.4439 -0.6689 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2770 -79.9043 -80.0571 -8.0357 0.1487 0.5905

JOB |

Energies

Energy Value Units
SCF Done: -574.392536710 Eh
Zero-point correction 0.231891 Eh
Thermal correction to Energy 0.244680 Eh
Thermal correction to Enthalpy 0.245624 Eh
Thermal correction to Gibbs Free Energy 0.190981 Eh
Sum of electronic and zero-point Energies -574.160646 Eh
Sum of electronic and thermal Energies -574.147857 Eh
Sum of electronic and thermal Enthalpies -574.146912 Eh
Sum of electronic and thermal Free Energies -574.201556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6178 2.3497 0.6463 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0776 -79.2597 -80.8909 -6.7104 -4.4122 -0.5915

Report data Creative Commons License
This HTML file Creative Commons License