GENERAL INFO

Title: 000025898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.715613174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 -2.5993 0.7224 2.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2056 -58.5765 -94.9975 -4.4189 1.3784 -3.4784

JOB |

Energies

Energy Value Units
SCF Done: -649.715597319 Eh
Zero-point correction 0.236935 Eh
Thermal correction to Energy 0.249469 Eh
Thermal correction to Enthalpy 0.250413 Eh
Thermal correction to Gibbs Free Energy 0.199044 Eh
Sum of electronic and zero-point Energies -649.478663 Eh
Sum of electronic and thermal Energies -649.466128 Eh
Sum of electronic and thermal Enthalpies -649.465184 Eh
Sum of electronic and thermal Free Energies -649.516553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 2.1371 -0.5342 2.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1454 -58.9980 -95.1707 4.0034 -2.0470 -2.1241

Report data Creative Commons License
This HTML file Creative Commons License