GENERAL INFO

Title: 000137238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -154.824383322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 0.0928 1.3462 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6388 -18.4104 -18.5235 -0.9455 -2.0278 1.6223

JOB |

Energies

Energy Value Units
SCF Done: -154.824370366 Eh
Zero-point correction 0.078077 Eh
Thermal correction to Energy 0.082376 Eh
Thermal correction to Enthalpy 0.083320 Eh
Thermal correction to Gibbs Free Energy 0.052653 Eh
Sum of electronic and zero-point Energies -154.746293 Eh
Sum of electronic and thermal Energies -154.741995 Eh
Sum of electronic and thermal Enthalpies -154.741050 Eh
Sum of electronic and thermal Free Energies -154.771717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6266 -0.2386 1.3722 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6013 -18.0699 -19.0637 -1.2350 2.0909 -1.5090

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