GENERAL INFO

Title: 000186250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110574
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: -917.400636281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7175 -3.3476 -0.0344 7.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5236 -103.9159 -129.9779 11.8582 0.2089 0.2000

JOB |

Energies

Energy Value Units
SCF Done: -917.400616424 Eh
Zero-point correction 0.234608 Eh
Thermal correction to Energy 0.249640 Eh
Thermal correction to Enthalpy 0.250584 Eh
Thermal correction to Gibbs Free Energy 0.191601 Eh
Sum of electronic and zero-point Energies -917.166009 Eh
Sum of electronic and thermal Energies -917.150976 Eh
Sum of electronic and thermal Enthalpies -917.150032 Eh
Sum of electronic and thermal Free Energies -917.209016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6919 -3.3988 0.0018 7.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7601 -104.0515 -129.9789 -11.9287 0.0017 0.0107

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