GENERAL INFO

Title: 000183643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.650866673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3713 1.4179 0.0971 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8516 -101.7564 -108.0171 -4.7601 -0.7761 0.3745

JOB |

Energies

Energy Value Units
SCF Done: -842.650858222 Eh
Zero-point correction 0.254998 Eh
Thermal correction to Energy 0.270712 Eh
Thermal correction to Enthalpy 0.271656 Eh
Thermal correction to Gibbs Free Energy 0.212060 Eh
Sum of electronic and zero-point Energies -842.395861 Eh
Sum of electronic and thermal Energies -842.380147 Eh
Sum of electronic and thermal Enthalpies -842.379202 Eh
Sum of electronic and thermal Free Energies -842.438798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -1.5430 0.0056 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5308 -101.0085 -108.0571 5.2664 -0.0256 0.0156

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