GENERAL INFO

Title: 000281262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.403168856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 -1.3307 -0.2160 1.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8072 -79.5994 -86.5793 -3.7214 -6.2009 -1.9097

JOB |

Energies

Energy Value Units
SCF Done: -652.403115382 Eh
Zero-point correction 0.226704 Eh
Thermal correction to Energy 0.240818 Eh
Thermal correction to Enthalpy 0.241762 Eh
Thermal correction to Gibbs Free Energy 0.185491 Eh
Sum of electronic and zero-point Energies -652.176411 Eh
Sum of electronic and thermal Energies -652.162297 Eh
Sum of electronic and thermal Enthalpies -652.161353 Eh
Sum of electronic and thermal Free Energies -652.217624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3799 -1.3250 -0.0065 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8502 -80.1350 -85.6636 4.5256 -5.7530 2.5970

Report data Creative Commons License
This HTML file Creative Commons License