GENERAL INFO

Title: prod5dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11O
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: -614.855223936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3138 -5.6296 -1.6382 5.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9304 -13.4978 -77.1291 6.8126 0.7847 8.0063

JOB |

Energies

Energy Value Units
SCF Done: -614.855223936 Eh
Zero-point correction 0.210099 Eh
Thermal correction to Energy 0.222251 Eh
Thermal correction to Enthalpy 0.223195 Eh
Thermal correction to Gibbs Free Energy 0.169771 Eh
Sum of electronic and zero-point Energies -614.645125 Eh
Sum of electronic and thermal Energies -614.632973 Eh
Sum of electronic and thermal Enthalpies -614.632029 Eh
Sum of electronic and thermal Free Energies -614.685453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3138 -5.6296 -1.6382 5.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9304 -13.4978 -77.1291 6.8126 0.7847 8.0063

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