GENERAL INFO

Title: 000219960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128502
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: -842.698220894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3837 2.2617 -1.1531 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9039 -104.2103 -117.5006 5.8328 -6.0534 5.4798

JOB |

Energies

Energy Value Units
SCF Done: -842.698277273 Eh
Zero-point correction 0.255923 Eh
Thermal correction to Energy 0.273067 Eh
Thermal correction to Enthalpy 0.274011 Eh
Thermal correction to Gibbs Free Energy 0.208493 Eh
Sum of electronic and zero-point Energies -842.442354 Eh
Sum of electronic and thermal Energies -842.425210 Eh
Sum of electronic and thermal Enthalpies -842.424266 Eh
Sum of electronic and thermal Free Energies -842.489785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4411 -1.4264 -2.0037 4.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9046 -102.6301 -118.7080 2.1267 8.1673 2.5235

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