GENERAL INFO

Title: prod6dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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: -654.150218120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 -5.2770 -1.4467 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1379 -10.5882 -84.1666 8.0261 -0.3961 5.1757

JOB |

Energies

Energy Value Units
SCF Done: -654.150218120 Eh
Zero-point correction 0.238621 Eh
Thermal correction to Energy 0.252216 Eh
Thermal correction to Enthalpy 0.253160 Eh
Thermal correction to Gibbs Free Energy 0.196630 Eh
Sum of electronic and zero-point Energies -653.911597 Eh
Sum of electronic and thermal Energies -653.898002 Eh
Sum of electronic and thermal Enthalpies -653.897058 Eh
Sum of electronic and thermal Free Energies -653.953588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1509 -5.2770 -1.4467 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1379 -10.5882 -84.1666 8.0261 -0.3961 5.1757

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