GENERAL INFO

Title: 000027357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 2
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: -304.854793415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1240 -30.0112 -31.4043 0.0003 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -304.854793415 Eh
Zero-point correction 0.069084 Eh
Thermal correction to Energy 0.074613 Eh
Thermal correction to Enthalpy 0.075558 Eh
Thermal correction to Gibbs Free Energy 0.040022 Eh
Sum of electronic and zero-point Energies -304.785710 Eh
Sum of electronic and thermal Energies -304.780180 Eh
Sum of electronic and thermal Enthalpies -304.779236 Eh
Sum of electronic and thermal Free Energies -304.814772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1240 -30.0112 -31.4043 0.0000 -0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License