GENERAL INFO

Title: 000115064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -918.506261875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4793 -1.7647 -0.0320 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2562 -127.4131 -130.6482 -17.4821 0.1846 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -918.506248333 Eh
Zero-point correction 0.256239 Eh
Thermal correction to Energy 0.271548 Eh
Thermal correction to Enthalpy 0.272493 Eh
Thermal correction to Gibbs Free Energy 0.214648 Eh
Sum of electronic and zero-point Energies -918.250010 Eh
Sum of electronic and thermal Energies -918.234700 Eh
Sum of electronic and thermal Enthalpies -918.233756 Eh
Sum of electronic and thermal Free Energies -918.291601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5136 -1.7155 -0.0400 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1674 -126.6462 -130.6467 -18.1048 0.1856 0.0403

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