GENERAL INFO

Title: BP1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216876
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C13H10O
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -576.475261356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6459 -0.0000 4.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7851 -84.6313 -81.7730 -0.0000 3.3583 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -576.475261356 Eh
Zero-point correction 0.193500 Eh
Thermal correction to Energy 0.204161 Eh
Thermal correction to Enthalpy 0.205105 Eh
Thermal correction to Gibbs Free Energy 0.155939 Eh
Sum of electronic and zero-point Energies -576.281761 Eh
Sum of electronic and thermal Energies -576.271100 Eh
Sum of electronic and thermal Enthalpies -576.270156 Eh
Sum of electronic and thermal Free Energies -576.319323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6459 -0.0000 4.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7851 -84.6313 -81.7730 -0.0000 3.3583 -0.0000

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