GENERAL INFO

Title: /pKa Bn·
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479637
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H7
Calculation type: Single point Structure
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -270.882234773 Eh
Zero-point correction 0.115291 Eh
Thermal correction to Energy 0.120944 Eh
Thermal correction to Enthalpy 0.121888 Eh
Thermal correction to Gibbs Free Energy 0.085644 Eh
Sum of electronic and zero-point Energies -270.766944 Eh
Sum of electronic and thermal Energies -270.761291 Eh
Sum of electronic and thermal Enthalpies -270.760347 Eh
Sum of electronic and thermal Free Energies -270.796591 Eh

Spin

S^2

S**2 before annihilation = 0.7772

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 0.0000 0.0013 0.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4607 -37.1829 -46.7967 0.0000 -0.0045 0.0001

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