GENERAL INFO

Title: 000188809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -919.565787400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4932 -4.1425 -0.0889 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8244 -122.0310 -137.6296 -7.2938 0.5987 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -919.565776148 Eh
Zero-point correction 0.264883 Eh
Thermal correction to Energy 0.280292 Eh
Thermal correction to Enthalpy 0.281236 Eh
Thermal correction to Gibbs Free Energy 0.221896 Eh
Sum of electronic and zero-point Energies -919.300893 Eh
Sum of electronic and thermal Energies -919.285484 Eh
Sum of electronic and thermal Enthalpies -919.284540 Eh
Sum of electronic and thermal Free Energies -919.343880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3974 4.1538 0.0000 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1925 -121.5313 -137.6398 -7.4178 -0.0102 0.0001

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