GENERAL INFO

Title: 000124276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90894
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: -919.770222189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9180 0.0678 0.0629 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9700 -101.7657 -135.9607 2.3342 0.0048 2.8972

JOB |

Energies

Energy Value Units
SCF Done: -919.770210284 Eh
Zero-point correction 0.278001 Eh
Thermal correction to Energy 0.294904 Eh
Thermal correction to Enthalpy 0.295848 Eh
Thermal correction to Gibbs Free Energy 0.233901 Eh
Sum of electronic and zero-point Energies -919.492209 Eh
Sum of electronic and thermal Energies -919.475306 Eh
Sum of electronic and thermal Enthalpies -919.474362 Eh
Sum of electronic and thermal Free Energies -919.536309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9167 -0.0980 -0.0641 1.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5724 -101.7436 -135.9168 -1.9888 0.0122 3.1428

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