GENERAL INFO

Title: 000221648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132684
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: -652.388757665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5072 2.6125 -1.2941 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1628 -83.3306 -81.3649 5.6659 -1.9237 1.7276

JOB |

Energies

Energy Value Units
SCF Done: -652.388753517 Eh
Zero-point correction 0.227083 Eh
Thermal correction to Energy 0.241440 Eh
Thermal correction to Enthalpy 0.242384 Eh
Thermal correction to Gibbs Free Energy 0.181935 Eh
Sum of electronic and zero-point Energies -652.161670 Eh
Sum of electronic and thermal Energies -652.147314 Eh
Sum of electronic and thermal Enthalpies -652.146370 Eh
Sum of electronic and thermal Free Energies -652.206818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4530 -2.6263 -1.3272 3.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2830 -83.0535 -80.4498 -4.5443 -3.4536 -0.7703

Report data Creative Commons License
This HTML file Creative Commons License