GENERAL INFO

Title: prod11dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338213
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: -614.838204636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 -4.9490 -1.5629 5.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5690 -9.9600 -80.5708 4.7097 0.5907 6.6688

JOB |

Energies

Energy Value Units
SCF Done: -614.838204636 Eh
Zero-point correction 0.209139 Eh
Thermal correction to Energy 0.221493 Eh
Thermal correction to Enthalpy 0.222437 Eh
Thermal correction to Gibbs Free Energy 0.168840 Eh
Sum of electronic and zero-point Energies -614.629066 Eh
Sum of electronic and thermal Energies -614.616712 Eh
Sum of electronic and thermal Enthalpies -614.615768 Eh
Sum of electronic and thermal Free Energies -614.669365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 -4.9490 -1.5629 5.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5690 -9.9600 -80.5708 4.7097 0.5907 6.6688

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