GENERAL INFO

Title: 000123441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -152.340995727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5797 -1.9658 -0.1410 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.1079 -16.6850 -18.8496 3.8582 0.2762 0.1560

JOB |

Energies

Energy Value Units
SCF Done: -152.340994039 Eh
Zero-point correction 0.030271 Eh
Thermal correction to Energy 0.034171 Eh
Thermal correction to Enthalpy 0.035115 Eh
Thermal correction to Gibbs Free Energy 0.006780 Eh
Sum of electronic and zero-point Energies -152.310723 Eh
Sum of electronic and thermal Energies -152.306823 Eh
Sum of electronic and thermal Enthalpies -152.305879 Eh
Sum of electronic and thermal Free Energies -152.334214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 1.9383 -0.0001 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8297 -17.2518 -18.8607 -3.4253 -0.0001 0.0001

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