GENERAL INFO

Title: 000160438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102129
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -152.275407435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9021 -0.0008 0.0000 2.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9814 -11.5930 -18.7152 -0.0020 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -152.275406241 Eh
Zero-point correction 0.027824 Eh
Thermal correction to Energy 0.031157 Eh
Thermal correction to Enthalpy 0.032102 Eh
Thermal correction to Gibbs Free Energy 0.003826 Eh
Sum of electronic and zero-point Energies -152.247583 Eh
Sum of electronic and thermal Energies -152.244249 Eh
Sum of electronic and thermal Enthalpies -152.243305 Eh
Sum of electronic and thermal Free Energies -152.271581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3127 1.7531 0.0000 2.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1244 -14.1967 -18.7151 -3.4349 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License