GENERAL INFO

Title: PhNH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494411
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C6H7N
Calculation type: Single point Minimum
Method(s): m06l
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -287.362610590 Eh
Zero-point correction 0.117389 Eh
Thermal correction to Energy 0.123162 Eh
Thermal correction to Enthalpy 0.124107 Eh
Thermal correction to Gibbs Free Energy 0.088282 Eh
Sum of electronic and zero-point Energies -287.245222 Eh
Sum of electronic and thermal Energies -287.239448 Eh
Sum of electronic and thermal Enthalpies -287.238504 Eh
Sum of electronic and thermal Free Energies -287.274329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7109 -0.0001 0.9292 1.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8534 -37.0276 -45.6400 -0.0003 -2.8996 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License