GENERAL INFO

Title: 000074868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 1
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: -691.223195286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0820 -3.0303 -1.4840 3.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7541 -98.2825 -104.5971 -7.0679 -4.3207 -3.8354

JOB |

Energies

Energy Value Units
SCF Done: -691.223223350 Eh
Zero-point correction 0.227975 Eh
Thermal correction to Energy 0.241160 Eh
Thermal correction to Enthalpy 0.242104 Eh
Thermal correction to Gibbs Free Energy 0.188238 Eh
Sum of electronic and zero-point Energies -690.995249 Eh
Sum of electronic and thermal Energies -690.982064 Eh
Sum of electronic and thermal Enthalpies -690.981119 Eh
Sum of electronic and thermal Free Energies -691.034985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2698 2.9718 1.4536 3.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7193 -96.3422 -105.0093 8.2182 2.8878 -4.3444

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