GENERAL INFO

Title: 000101561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 4
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: -457.540564946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0318 0.0306 0.9994 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3652 -48.2556 -51.3753 3.5170 3.2171 1.0528

JOB |

Energies

Energy Value Units
SCF Done: -457.540553493 Eh
Zero-point correction 0.123074 Eh
Thermal correction to Energy 0.132321 Eh
Thermal correction to Enthalpy 0.133265 Eh
Thermal correction to Gibbs Free Energy 0.088751 Eh
Sum of electronic and zero-point Energies -457.417479 Eh
Sum of electronic and thermal Energies -457.408233 Eh
Sum of electronic and thermal Enthalpies -457.407289 Eh
Sum of electronic and thermal Free Energies -457.451802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0209 -0.5050 -0.8882 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5756 -47.5229 -51.9350 -4.5435 -1.3633 -0.3755

Report data Creative Commons License
This HTML file Creative Commons License