GENERAL INFO

Title: 000296874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4
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: -610.935135985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -3.4243 0.1230 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6387 -65.2314 -74.8791 10.1261 -0.0264 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -610.935131418 Eh
Zero-point correction 0.171471 Eh
Thermal correction to Energy 0.181951 Eh
Thermal correction to Enthalpy 0.182896 Eh
Thermal correction to Gibbs Free Energy 0.134709 Eh
Sum of electronic and zero-point Energies -610.763661 Eh
Sum of electronic and thermal Energies -610.753180 Eh
Sum of electronic and thermal Enthalpies -610.752236 Eh
Sum of electronic and thermal Free Energies -610.800423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6857 -3.4439 0.0009 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8943 -65.5401 -74.8735 9.3438 -0.0319 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License