GENERAL INFO

Title: 000004728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -610.949789563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 -5.9364 1.1302 6.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1667 -66.6713 -64.9960 -12.6318 -3.4590 -0.4379

JOB |

Energies

Energy Value Units
SCF Done: -610.949744186 Eh
Zero-point correction 0.166316 Eh
Thermal correction to Energy 0.179104 Eh
Thermal correction to Enthalpy 0.180048 Eh
Thermal correction to Gibbs Free Energy 0.127130 Eh
Sum of electronic and zero-point Energies -610.783428 Eh
Sum of electronic and thermal Energies -610.770640 Eh
Sum of electronic and thermal Enthalpies -610.769696 Eh
Sum of electronic and thermal Free Energies -610.822614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6126 6.0082 0.8716 6.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3362 -74.2144 -65.3770 -13.7505 4.0011 1.4784

Report data Creative Commons License
This HTML file Creative Commons License