GENERAL INFO

Title: 000139571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74324
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: -154.806521455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8494 0.0000 1.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3557 -21.0263 -19.9721 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -154.806521454 Eh
Zero-point correction 0.077509 Eh
Thermal correction to Energy 0.081932 Eh
Thermal correction to Enthalpy 0.082876 Eh
Thermal correction to Gibbs Free Energy 0.051972 Eh
Sum of electronic and zero-point Energies -154.729012 Eh
Sum of electronic and thermal Energies -154.724590 Eh
Sum of electronic and thermal Enthalpies -154.723645 Eh
Sum of electronic and thermal Free Energies -154.754550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8494 0.0000 1.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3557 -21.2568 -19.9721 0.0000 0.0000 0.0000

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