GENERAL INFO

Title: 000151894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.203640202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5949 -3.4382 1.1149 3.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3330 -118.3743 -127.1458 -5.0530 1.1538 2.7066

JOB |

Energies

Energy Value Units
SCF Done: -843.203639750 Eh
Zero-point correction 0.247351 Eh
Thermal correction to Energy 0.262812 Eh
Thermal correction to Enthalpy 0.263756 Eh
Thermal correction to Gibbs Free Energy 0.204592 Eh
Sum of electronic and zero-point Energies -842.956288 Eh
Sum of electronic and thermal Energies -842.940828 Eh
Sum of electronic and thermal Enthalpies -842.939883 Eh
Sum of electronic and thermal Free Energies -842.999047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6000 -3.5493 0.6775 3.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3329 -119.2885 -126.2531 -5.1744 0.7616 3.4191

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