GENERAL INFO

Title: 000104853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86969
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: -919.786377777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4195 -1.2337 0.1117 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3898 -108.6610 -139.0122 9.0847 2.0549 -6.2564

JOB |

Energies

Energy Value Units
SCF Done: -919.786376172 Eh
Zero-point correction 0.278752 Eh
Thermal correction to Energy 0.295164 Eh
Thermal correction to Enthalpy 0.296108 Eh
Thermal correction to Gibbs Free Energy 0.235528 Eh
Sum of electronic and zero-point Energies -919.507624 Eh
Sum of electronic and thermal Energies -919.491212 Eh
Sum of electronic and thermal Enthalpies -919.490268 Eh
Sum of electronic and thermal Free Energies -919.550848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4288 1.2243 0.0940 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7071 -108.7333 -139.0986 8.7737 -2.3336 5.9544

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