GENERAL INFO

Title: 000232866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2
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: -919.818236188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0597 -0.4284 -0.9809 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5721 -106.0464 -135.3354 1.2662 9.7306 0.7143

JOB |

Energies

Energy Value Units
SCF Done: -919.818238081 Eh
Zero-point correction 0.279099 Eh
Thermal correction to Energy 0.295793 Eh
Thermal correction to Enthalpy 0.296737 Eh
Thermal correction to Gibbs Free Energy 0.233565 Eh
Sum of electronic and zero-point Energies -919.539139 Eh
Sum of electronic and thermal Energies -919.522445 Eh
Sum of electronic and thermal Enthalpies -919.521501 Eh
Sum of electronic and thermal Free Energies -919.584673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0614 -0.4201 -0.9826 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3220 -106.0843 -135.3238 1.1847 9.6011 0.8086

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