GENERAL INFO

Title: 000042297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31976
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: -919.786280148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6036 -1.7334 -0.0830 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3395 -102.4152 -139.1406 -10.2732 4.1570 3.7508

JOB |

Energies

Energy Value Units
SCF Done: -919.786208248 Eh
Zero-point correction 0.278831 Eh
Thermal correction to Energy 0.295203 Eh
Thermal correction to Enthalpy 0.296147 Eh
Thermal correction to Gibbs Free Energy 0.235670 Eh
Sum of electronic and zero-point Energies -919.507377 Eh
Sum of electronic and thermal Energies -919.491005 Eh
Sum of electronic and thermal Enthalpies -919.490061 Eh
Sum of electronic and thermal Free Energies -919.550538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6485 -1.7172 0.0789 1.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0227 -103.1079 -139.0977 10.0767 4.2648 -3.7807

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