GENERAL INFO

Title: 000235584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -691.200557876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5449 -0.6131 0.7093 1.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4425 -93.6668 -97.9941 -0.8242 -0.8663 -4.8626

JOB |

Energies

Energy Value Units
SCF Done: -691.200517501 Eh
Zero-point correction 0.227901 Eh
Thermal correction to Energy 0.240764 Eh
Thermal correction to Enthalpy 0.241708 Eh
Thermal correction to Gibbs Free Energy 0.187127 Eh
Sum of electronic and zero-point Energies -690.972617 Eh
Sum of electronic and thermal Energies -690.959753 Eh
Sum of electronic and thermal Enthalpies -690.958809 Eh
Sum of electronic and thermal Free Energies -691.013390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 0.8056 0.4435 1.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5256 -91.0818 -100.5782 -0.3245 1.6248 2.3279

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