GENERAL INFO

Title: prod13dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H11O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -652.916019510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7749 0.7637 -2.3060 3.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6966 -51.1021 -78.4126 -0.6208 0.2757 12.1717

JOB |

Energies

Energy Value Units
SCF Done: -652.916019510 Eh
Zero-point correction 0.213661 Eh
Thermal correction to Energy 0.226986 Eh
Thermal correction to Enthalpy 0.227930 Eh
Thermal correction to Gibbs Free Energy 0.171379 Eh
Sum of electronic and zero-point Energies -652.702359 Eh
Sum of electronic and thermal Energies -652.689033 Eh
Sum of electronic and thermal Enthalpies -652.688089 Eh
Sum of electronic and thermal Free Energies -652.744640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7749 0.7637 -2.3060 3.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6966 -51.1021 -78.4126 -0.6208 0.2757 12.1717

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