GENERAL INFO

Title: 000147806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.430704879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4271 2.6246 -0.0766 2.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4635 -106.1147 -103.6838 -5.6161 -0.5993 4.1290

JOB |

Energies

Energy Value Units
SCF Done: -803.430693107 Eh
Zero-point correction 0.229982 Eh
Thermal correction to Energy 0.244319 Eh
Thermal correction to Enthalpy 0.245263 Eh
Thermal correction to Gibbs Free Energy 0.187718 Eh
Sum of electronic and zero-point Energies -803.200711 Eh
Sum of electronic and thermal Energies -803.186374 Eh
Sum of electronic and thermal Enthalpies -803.185430 Eh
Sum of electronic and thermal Free Energies -803.242975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 -2.6121 0.1746 2.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3301 -105.6339 -103.9900 5.6706 0.3857 4.1667

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