GENERAL INFO

Title: 000248758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.143796336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4559 -0.1494 -0.9115 1.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7028 -81.3058 -86.9194 -4.5176 -2.8624 2.4694

JOB |

Energies

Energy Value Units
SCF Done: -652.143772678 Eh
Zero-point correction 0.212569 Eh
Thermal correction to Energy 0.225651 Eh
Thermal correction to Enthalpy 0.226596 Eh
Thermal correction to Gibbs Free Energy 0.171165 Eh
Sum of electronic and zero-point Energies -651.931204 Eh
Sum of electronic and thermal Energies -651.918121 Eh
Sum of electronic and thermal Enthalpies -651.917177 Eh
Sum of electronic and thermal Free Energies -651.972607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 -0.5173 0.9149 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3204 -82.4985 -87.3711 4.7042 -2.1284 -1.2768

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