GENERAL INFO

Title: 000112038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -689.483686912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6671 5.8880 0.2214 6.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2573 -90.2557 -80.3603 5.6770 -1.7043 5.0689

JOB |

Energies

Energy Value Units
SCF Done: -689.483679637 Eh
Zero-point correction 0.221184 Eh
Thermal correction to Energy 0.236710 Eh
Thermal correction to Enthalpy 0.237654 Eh
Thermal correction to Gibbs Free Energy 0.179323 Eh
Sum of electronic and zero-point Energies -689.262496 Eh
Sum of electronic and thermal Energies -689.246970 Eh
Sum of electronic and thermal Enthalpies -689.246026 Eh
Sum of electronic and thermal Free Energies -689.304357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8235 5.8145 0.2208 6.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7852 -91.0169 -80.6015 5.2095 -1.7300 5.2687

Report data Creative Commons License
This HTML file Creative Commons License