GENERAL INFO

Title: 000237707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144300
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: -842.681934018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2434 4.0012 -1.1448 4.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5661 -118.2444 -101.6381 -9.7188 3.7662 0.5204

JOB |

Energies

Energy Value Units
SCF Done: -842.681941600 Eh
Zero-point correction 0.257973 Eh
Thermal correction to Energy 0.273664 Eh
Thermal correction to Enthalpy 0.274609 Eh
Thermal correction to Gibbs Free Energy 0.214363 Eh
Sum of electronic and zero-point Energies -842.423969 Eh
Sum of electronic and thermal Energies -842.408277 Eh
Sum of electronic and thermal Enthalpies -842.407333 Eh
Sum of electronic and thermal Free Energies -842.467579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2867 2.6730 0.9587 4.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3425 -103.9685 -105.6345 5.6886 5.6494 2.2248

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