GENERAL INFO

Title: 000010950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.999228820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1017 0.3155 1.2411 1.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3547 -55.7643 -67.7320 -0.2927 11.6565 2.2105

JOB |

Energies

Energy Value Units
SCF Done: -498.999209594 Eh
Zero-point correction 0.178621 Eh
Thermal correction to Energy 0.190314 Eh
Thermal correction to Enthalpy 0.191258 Eh
Thermal correction to Gibbs Free Energy 0.139236 Eh
Sum of electronic and zero-point Energies -498.820589 Eh
Sum of electronic and thermal Energies -498.808896 Eh
Sum of electronic and thermal Enthalpies -498.807951 Eh
Sum of electronic and thermal Free Energies -498.859974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 0.1232 -1.2855 1.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6770 -56.8751 -66.4718 2.2954 11.4093 -4.0526

Report data Creative Commons License
This HTML file Creative Commons License