GENERAL INFO

Title: 000028577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 1
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: -844.636079070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 -4.3815 -0.9343 4.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2415 -118.9468 -128.1825 4.9631 1.8438 -4.2257

JOB |

Energies

Energy Value Units
SCF Done: -844.636081726 Eh
Zero-point correction 0.273714 Eh
Thermal correction to Energy 0.289635 Eh
Thermal correction to Enthalpy 0.290579 Eh
Thermal correction to Gibbs Free Energy 0.230825 Eh
Sum of electronic and zero-point Energies -844.362368 Eh
Sum of electronic and thermal Energies -844.346447 Eh
Sum of electronic and thermal Enthalpies -844.345503 Eh
Sum of electronic and thermal Free Energies -844.405256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8881 4.4361 -0.5874 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2016 -119.4139 -127.3726 4.9477 -1.3515 4.5306

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