GENERAL INFO

Title: 16_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305441
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: CH5O
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: -116.001302770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0813 -0.0003 1.6809 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0208 -8.2886 -11.5007 -0.0003 2.0186 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -116.001302770 Eh
Zero-point correction 0.064161 Eh
Thermal correction to Energy 0.067225 Eh
Thermal correction to Enthalpy 0.068169 Eh
Thermal correction to Gibbs Free Energy 0.041355 Eh
Sum of electronic and zero-point Energies -115.937142 Eh
Sum of electronic and thermal Energies -115.934078 Eh
Sum of electronic and thermal Enthalpies -115.933134 Eh
Sum of electronic and thermal Free Energies -115.959947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0813 -0.0003 1.6809 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0208 -8.2886 -11.5007 -0.0003 2.0186 0.0002

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