GENERAL INFO

Title: 000186346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110488
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: -919.825288363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9711 -0.0005 4.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8139 -112.8692 -130.8950 0.0000 -0.0032 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -919.825288363 Eh
Zero-point correction 0.276691 Eh
Thermal correction to Energy 0.294328 Eh
Thermal correction to Enthalpy 0.295272 Eh
Thermal correction to Gibbs Free Energy 0.231222 Eh
Sum of electronic and zero-point Energies -919.548597 Eh
Sum of electronic and thermal Energies -919.530961 Eh
Sum of electronic and thermal Enthalpies -919.530016 Eh
Sum of electronic and thermal Free Energies -919.594067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9710 -0.0005 4.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8139 -113.1811 -130.8950 0.0000 0.0032 -0.0009

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