GENERAL INFO

Title: 000148746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80019
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: -918.578564468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4522 1.5505 -3.8926 6.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9693 -119.1120 -136.3528 0.0244 14.7930 -3.0375

JOB |

Energies

Energy Value Units
SCF Done: -918.578467131 Eh
Zero-point correction 0.254427 Eh
Thermal correction to Energy 0.271030 Eh
Thermal correction to Enthalpy 0.271974 Eh
Thermal correction to Gibbs Free Energy 0.208936 Eh
Sum of electronic and zero-point Energies -918.324040 Eh
Sum of electronic and thermal Energies -918.307438 Eh
Sum of electronic and thermal Enthalpies -918.306493 Eh
Sum of electronic and thermal Free Energies -918.369531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4991 -0.9599 -4.0149 6.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1921 -120.6563 -133.8647 3.3173 -14.8564 5.4935

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