GENERAL INFO

Title: 000019290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1
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: -556.011556399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6822 1.7114 0.0317 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3208 -66.8770 -88.8413 -0.4715 -0.0528 0.5305

JOB |

Energies

Energy Value Units
SCF Done: -556.011555422 Eh
Zero-point correction 0.200957 Eh
Thermal correction to Energy 0.211823 Eh
Thermal correction to Enthalpy 0.212767 Eh
Thermal correction to Gibbs Free Energy 0.164005 Eh
Sum of electronic and zero-point Energies -555.810598 Eh
Sum of electronic and thermal Energies -555.799733 Eh
Sum of electronic and thermal Enthalpies -555.798789 Eh
Sum of electronic and thermal Free Energies -555.847550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6934 -1.7071 0.0095 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4220 -66.9147 -88.8543 0.5654 0.0173 -0.0122

Report data Creative Commons License
This HTML file Creative Commons License