GENERAL INFO

Title: 000119024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89311
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: -652.424717415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -2.3728 1.6745 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5700 -75.7970 -91.1356 7.2908 5.4423 1.4496

JOB |

Energies

Energy Value Units
SCF Done: -652.424676991 Eh
Zero-point correction 0.223629 Eh
Thermal correction to Energy 0.239395 Eh
Thermal correction to Enthalpy 0.240339 Eh
Thermal correction to Gibbs Free Energy 0.180241 Eh
Sum of electronic and zero-point Energies -652.201048 Eh
Sum of electronic and thermal Energies -652.185282 Eh
Sum of electronic and thermal Enthalpies -652.184338 Eh
Sum of electronic and thermal Free Energies -652.244436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1659 -2.4421 -1.5628 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6493 -77.0840 -90.8627 -6.5698 6.0279 -1.7922

Report data Creative Commons License
This HTML file Creative Commons License