GENERAL INFO

Title: 000006354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -153.576797206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -2.4798 0.0001 2.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0740 -20.9300 -17.0824 0.0036 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -153.576797207 Eh
Zero-point correction 0.055460 Eh
Thermal correction to Energy 0.058706 Eh
Thermal correction to Enthalpy 0.059650 Eh
Thermal correction to Gibbs Free Energy 0.031247 Eh
Sum of electronic and zero-point Energies -153.521337 Eh
Sum of electronic and thermal Energies -153.518092 Eh
Sum of electronic and thermal Enthalpies -153.517147 Eh
Sum of electronic and thermal Free Energies -153.545550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.4798 0.0001 2.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0740 -21.1720 -17.0824 0.0002 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License