GENERAL INFO

Title: 000187327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.885959426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1463 -0.8160 0.6003 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4870 -118.8039 -121.0311 8.1823 -13.9816 -2.4389

JOB |

Energies

Energy Value Units
SCF Done: -955.885957079 Eh
Zero-point correction 0.268055 Eh
Thermal correction to Energy 0.285291 Eh
Thermal correction to Enthalpy 0.286235 Eh
Thermal correction to Gibbs Free Energy 0.223391 Eh
Sum of electronic and zero-point Energies -955.617902 Eh
Sum of electronic and thermal Energies -955.600666 Eh
Sum of electronic and thermal Enthalpies -955.599722 Eh
Sum of electronic and thermal Free Energies -955.662566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1553 0.8388 -0.4987 4.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3135 -118.4089 -121.6568 -9.5606 13.4790 -2.1398

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