GENERAL INFO

Title: 000272062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.770091931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 -0.1519 0.0064 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4727 -100.6770 -118.1851 9.4052 2.1579 2.2366

JOB |

Energies

Energy Value Units
SCF Done: -880.770053294 Eh
Zero-point correction 0.263819 Eh
Thermal correction to Energy 0.280961 Eh
Thermal correction to Enthalpy 0.281905 Eh
Thermal correction to Gibbs Free Energy 0.216550 Eh
Sum of electronic and zero-point Energies -880.506234 Eh
Sum of electronic and thermal Energies -880.489092 Eh
Sum of electronic and thermal Enthalpies -880.488148 Eh
Sum of electronic and thermal Free Energies -880.553503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1802 -0.6369 -0.1796 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2795 -102.9292 -118.5301 11.3536 0.5949 -0.1426

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