GENERAL INFO

Title: 000150573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -917.392630890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9340 4.1173 -0.0145 8.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5264 -113.8370 -129.9925 -20.6422 0.0695 0.0372

JOB |

Energies

Energy Value Units
SCF Done: -917.392630033 Eh
Zero-point correction 0.233973 Eh
Thermal correction to Energy 0.249117 Eh
Thermal correction to Enthalpy 0.250061 Eh
Thermal correction to Gibbs Free Energy 0.191630 Eh
Sum of electronic and zero-point Energies -917.158657 Eh
Sum of electronic and thermal Energies -917.143513 Eh
Sum of electronic and thermal Enthalpies -917.142569 Eh
Sum of electronic and thermal Free Energies -917.201000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9474 4.0913 -0.0118 8.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4479 -113.6044 -129.9925 -20.4111 0.0619 0.0398

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