GENERAL INFO

Title: 000232868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -921.026437482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0158 0.9671 -0.0314 1.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5342 -119.7614 -127.4148 -2.0329 4.1891 0.1734

JOB |

Energies

Energy Value Units
SCF Done: -921.026350564 Eh
Zero-point correction 0.300999 Eh
Thermal correction to Energy 0.318532 Eh
Thermal correction to Enthalpy 0.319476 Eh
Thermal correction to Gibbs Free Energy 0.254577 Eh
Sum of electronic and zero-point Energies -920.725352 Eh
Sum of electronic and thermal Energies -920.707819 Eh
Sum of electronic and thermal Enthalpies -920.706874 Eh
Sum of electronic and thermal Free Energies -920.771774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 1.0106 0.1449 1.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9957 -119.6354 -127.3304 -3.0332 3.4881 1.2603

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