GENERAL INFO

Title: 11_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305394
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C7H7O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -420.768467844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9613 -0.0006 -0.0040 8.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8535 -41.3690 -53.1381 0.0023 0.0109 0.5388

JOB |

Energies

Energy Value Units
SCF Done: -420.768467844 Eh
Zero-point correction 0.128960 Eh
Thermal correction to Energy 0.136335 Eh
Thermal correction to Enthalpy 0.137279 Eh
Thermal correction to Gibbs Free Energy 0.096748 Eh
Sum of electronic and zero-point Energies -420.639507 Eh
Sum of electronic and thermal Energies -420.632133 Eh
Sum of electronic and thermal Enthalpies -420.631189 Eh
Sum of electronic and thermal Free Energies -420.671720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9613 -0.0006 -0.0040 8.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8535 -41.3690 -53.1381 0.0023 0.0109 0.5388

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