GENERAL INFO

Title: /B3LYP 2_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478974
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
Zero-point correction 0.253482 Eh
Thermal correction to Energy 0.291558 Eh
Thermal correction to Enthalpy 0.292502 Eh
Thermal correction to Gibbs Free Energy 0.184532 Eh
Sum of electronic and zero-point Energies -1627.117749 Eh
Sum of electronic and thermal Energies -1627.079673 Eh
Sum of electronic and thermal Enthalpies -1627.078729 Eh
Sum of electronic and thermal Free Energies -1627.186699 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3111 0.0447 2.4863 7.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.6977 -331.3336 -328.9281 -6.0481 -10.2363 -4.7746

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