GENERAL INFO

Title: 000053661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -516.724210061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 -4.7908 -0.1080 4.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3294 -83.3467 -79.6989 7.6935 -0.0267 -0.2007

JOB |

Energies

Energy Value Units
SCF Done: -516.724202340 Eh
Zero-point correction 0.170544 Eh
Thermal correction to Energy 0.181158 Eh
Thermal correction to Enthalpy 0.182102 Eh
Thermal correction to Gibbs Free Energy 0.134117 Eh
Sum of electronic and zero-point Energies -516.553658 Eh
Sum of electronic and thermal Energies -516.543044 Eh
Sum of electronic and thermal Enthalpies -516.542100 Eh
Sum of electronic and thermal Free Energies -516.590085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4352 -4.8116 -0.0001 4.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1017 -86.2043 -79.6940 -2.2964 0.0032 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License