GENERAL INFO

Title: 000241159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.299553679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9821 5.3967 -0.4413 5.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8379 -94.2444 -102.4162 2.3244 0.2473 -1.0740

JOB |

Energies

Energy Value Units
SCF Done: -728.299535176 Eh
Zero-point correction 0.225219 Eh
Thermal correction to Energy 0.239420 Eh
Thermal correction to Enthalpy 0.240364 Eh
Thermal correction to Gibbs Free Energy 0.184456 Eh
Sum of electronic and zero-point Energies -728.074316 Eh
Sum of electronic and thermal Energies -728.060116 Eh
Sum of electronic and thermal Enthalpies -728.059171 Eh
Sum of electronic and thermal Free Energies -728.115079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9327 -5.4328 0.0048 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4748 -93.7535 -102.5401 -3.0869 -0.0602 -0.0315

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