GENERAL INFO

Title: 000017471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11686
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: -842.685400928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 4.8029 0.0039 4.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1162 -119.5890 -109.8482 0.0193 -19.3362 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -842.685392329 Eh
Zero-point correction 0.254291 Eh
Thermal correction to Energy 0.271792 Eh
Thermal correction to Enthalpy 0.272737 Eh
Thermal correction to Gibbs Free Energy 0.206804 Eh
Sum of electronic and zero-point Energies -842.431101 Eh
Sum of electronic and thermal Energies -842.413600 Eh
Sum of electronic and thermal Enthalpies -842.412656 Eh
Sum of electronic and thermal Free Energies -842.478588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 4.8030 -0.0087 4.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0496 -118.7097 -110.9144 -0.0424 -19.3968 -0.0223

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