GENERAL INFO

Title: 14_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305474
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C2H6O
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -154.826223241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8639 -0.0000 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4355 -20.9709 -19.8610 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -154.826223241 Eh
Zero-point correction 0.080999 Eh
Thermal correction to Energy 0.085290 Eh
Thermal correction to Enthalpy 0.086234 Eh
Thermal correction to Gibbs Free Energy 0.055605 Eh
Sum of electronic and zero-point Energies -154.745224 Eh
Sum of electronic and thermal Energies -154.740934 Eh
Sum of electronic and thermal Enthalpies -154.739989 Eh
Sum of electronic and thermal Free Energies -154.770618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8639 -0.0000 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4355 -20.9709 -19.8610 0.0000 0.0001 0.0000

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