GENERAL INFO

Title: 000281775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O
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: -653.154653025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 2.1629 -1.8570 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9430 -89.9375 -96.9748 9.1801 -4.3668 8.1556

JOB |

Energies

Energy Value Units
SCF Done: -653.154658423 Eh
Zero-point correction 0.222917 Eh
Thermal correction to Energy 0.234948 Eh
Thermal correction to Enthalpy 0.235893 Eh
Thermal correction to Gibbs Free Energy 0.184507 Eh
Sum of electronic and zero-point Energies -652.931742 Eh
Sum of electronic and thermal Energies -652.919710 Eh
Sum of electronic and thermal Enthalpies -652.918766 Eh
Sum of electronic and thermal Free Energies -652.970152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8016 -1.9923 1.9538 3.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6362 -88.1726 -97.9008 -9.0250 5.3461 7.3822

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