GENERAL INFO

Title: 000292655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180968
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: -728.318483448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.2544 -0.7651 0.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4985 -84.2423 -103.6744 -0.0067 -0.0205 -1.8585

JOB |

Energies

Energy Value Units
SCF Done: -728.318535613 Eh
Zero-point correction 0.226647 Eh
Thermal correction to Energy 0.239082 Eh
Thermal correction to Enthalpy 0.240026 Eh
Thermal correction to Gibbs Free Energy 0.187693 Eh
Sum of electronic and zero-point Energies -728.091889 Eh
Sum of electronic and thermal Energies -728.079454 Eh
Sum of electronic and thermal Enthalpies -728.078510 Eh
Sum of electronic and thermal Free Energies -728.130842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.1002 -0.8002 0.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4986 -85.6867 -102.1357 -0.0077 -0.0095 -5.4101

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