GENERAL INFO

Title: 000250170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.180467099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1485 -0.4381 -1.7088 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5555 -76.2555 -72.4069 -8.1742 1.5104 -0.6931

JOB |

Energies

Energy Value Units
SCF Done: -612.180477017 Eh
Zero-point correction 0.189411 Eh
Thermal correction to Energy 0.203736 Eh
Thermal correction to Enthalpy 0.204680 Eh
Thermal correction to Gibbs Free Energy 0.145452 Eh
Sum of electronic and zero-point Energies -611.991066 Eh
Sum of electronic and thermal Energies -611.976741 Eh
Sum of electronic and thermal Enthalpies -611.975797 Eh
Sum of electronic and thermal Free Energies -612.035025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1357 -0.6631 -1.6437 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4509 -76.5053 -72.3905 -7.6684 2.4725 -0.0680

Report data Creative Commons License
This HTML file Creative Commons License