GENERAL INFO

Title: 000284115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.660697775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 2.0194 0.2252 2.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1297 -109.1932 -117.3554 -2.7597 -0.0782 0.6329

JOB |

Energies

Energy Value Units
SCF Done: -842.660688923 Eh
Zero-point correction 0.255437 Eh
Thermal correction to Energy 0.272698 Eh
Thermal correction to Enthalpy 0.273642 Eh
Thermal correction to Gibbs Free Energy 0.207915 Eh
Sum of electronic and zero-point Energies -842.405252 Eh
Sum of electronic and thermal Energies -842.387991 Eh
Sum of electronic and thermal Enthalpies -842.387047 Eh
Sum of electronic and thermal Free Energies -842.452774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8875 -2.0348 0.0387 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0428 -109.0470 -117.3818 -3.1360 -0.8845 -0.0800

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