GENERAL INFO

Title: 000097264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -594.058835913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3559 2.1413 0.0003 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6144 -80.0552 -92.9914 -0.5816 -0.0019 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -594.058835122 Eh
Zero-point correction 0.206711 Eh
Thermal correction to Energy 0.217837 Eh
Thermal correction to Enthalpy 0.218781 Eh
Thermal correction to Gibbs Free Energy 0.169989 Eh
Sum of electronic and zero-point Energies -593.852124 Eh
Sum of electronic and thermal Energies -593.840998 Eh
Sum of electronic and thermal Enthalpies -593.840054 Eh
Sum of electronic and thermal Free Energies -593.888846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 -2.0965 0.0003 2.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7420 -80.1937 -92.9922 -0.0602 0.0018 0.0000

Report data Creative Commons License
This HTML file Creative Commons License