GENERAL INFO

Title: 000187242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.416552053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 -0.1247 -0.1000 0.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2683 -80.9511 -80.4080 1.2369 13.7031 -4.3174

JOB |

Energies

Energy Value Units
SCF Done: -652.416518024 Eh
Zero-point correction 0.226667 Eh
Thermal correction to Energy 0.240489 Eh
Thermal correction to Enthalpy 0.241433 Eh
Thermal correction to Gibbs Free Energy 0.182444 Eh
Sum of electronic and zero-point Energies -652.189851 Eh
Sum of electronic and thermal Energies -652.176029 Eh
Sum of electronic and thermal Enthalpies -652.175085 Eh
Sum of electronic and thermal Free Energies -652.234074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3314 0.0049 -0.1592 0.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3595 -76.3712 -84.9562 -10.1695 9.2715 0.8483

Report data Creative Commons License
This HTML file Creative Commons License