GENERAL INFO

Title: 000119440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -154.198688569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7102 -0.6755 0.0000 3.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6993 -24.1068 -22.8581 -1.1288 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -154.198685262 Eh
Zero-point correction 0.062460 Eh
Thermal correction to Energy 0.066341 Eh
Thermal correction to Enthalpy 0.067285 Eh
Thermal correction to Gibbs Free Energy 0.037437 Eh
Sum of electronic and zero-point Energies -154.136225 Eh
Sum of electronic and thermal Energies -154.132344 Eh
Sum of electronic and thermal Enthalpies -154.131400 Eh
Sum of electronic and thermal Free Energies -154.161249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9984 0.9353 0.0000 4.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1150 -24.2408 -22.8581 -1.5481 -0.0001 0.0000

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