GENERAL INFO

Title: 14_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305379
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C2H7O
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: -155.243369118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.7310 0.0013 1.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0907 -12.5493 -17.7601 0.0000 0.0006 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -155.243369118 Eh
Zero-point correction 0.092226 Eh
Thermal correction to Energy 0.096969 Eh
Thermal correction to Enthalpy 0.097913 Eh
Thermal correction to Gibbs Free Energy 0.065763 Eh
Sum of electronic and zero-point Energies -155.151143 Eh
Sum of electronic and thermal Energies -155.146400 Eh
Sum of electronic and thermal Enthalpies -155.145456 Eh
Sum of electronic and thermal Free Energies -155.177606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7310 0.0013 1.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0907 -12.5493 -17.7601 0.0000 0.0006 0.0020

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