GENERAL INFO

Title: /Vibrational_frequencies Syringaldehyde_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solva
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479320
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C9H10O4
Calculation type: Single point Minimum
Method(s): RPBE1PBE
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: -649.312497582 Eh
Zero-point correction 0.180543 Eh
Thermal correction to Energy 0.193088 Eh
Thermal correction to Enthalpy 0.194033 Eh
Thermal correction to Gibbs Free Energy 0.141849 Eh
Sum of electronic and zero-point Energies -649.131954 Eh
Sum of electronic and thermal Energies -649.119409 Eh
Sum of electronic and thermal Enthalpies -649.118465 Eh
Sum of electronic and thermal Free Energies -649.170649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 -1.8676 0.0009 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9384 -82.5460 -77.1776 -19.3394 0.0017 -0.0008

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