GENERAL INFO

Title: 000017375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -920.957663025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2846 -0.2121 -0.0904 0.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7098 -98.9788 -136.3821 5.2377 -4.1044 -11.0290

JOB |

Energies

Energy Value Units
SCF Done: -920.957644796 Eh
Zero-point correction 0.301199 Eh
Thermal correction to Energy 0.318804 Eh
Thermal correction to Enthalpy 0.319748 Eh
Thermal correction to Gibbs Free Energy 0.255975 Eh
Sum of electronic and zero-point Energies -920.656445 Eh
Sum of electronic and thermal Energies -920.638841 Eh
Sum of electronic and thermal Enthalpies -920.637897 Eh
Sum of electronic and thermal Free Energies -920.701670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2950 0.1983 0.0890 0.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2069 -99.6297 -136.2494 -5.6981 4.7043 -11.0246

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