GENERAL INFO

Title: 000152791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.803358088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9173 0.1152 0.1859 0.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6599 -108.6031 -137.2042 -0.0294 5.7804 -5.4970

JOB |

Energies

Energy Value Units
SCF Done: -919.803354171 Eh
Zero-point correction 0.279500 Eh
Thermal correction to Energy 0.295914 Eh
Thermal correction to Enthalpy 0.296858 Eh
Thermal correction to Gibbs Free Energy 0.236291 Eh
Sum of electronic and zero-point Energies -919.523855 Eh
Sum of electronic and thermal Energies -919.507441 Eh
Sum of electronic and thermal Enthalpies -919.506496 Eh
Sum of electronic and thermal Free Energies -919.567063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9168 0.1147 0.1886 0.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5206 -108.5555 -137.2264 -0.0347 5.8613 -5.3685

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