GENERAL INFO

Title: 000153430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98238
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: -919.767473357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2911 -2.1400 0.6986 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3882 -139.7049 -129.6553 0.3815 -1.7009 6.0307

JOB |

Energies

Energy Value Units
SCF Done: -919.767478771 Eh
Zero-point correction 0.277930 Eh
Thermal correction to Energy 0.294944 Eh
Thermal correction to Enthalpy 0.295889 Eh
Thermal correction to Gibbs Free Energy 0.233509 Eh
Sum of electronic and zero-point Energies -919.489549 Eh
Sum of electronic and thermal Energies -919.472534 Eh
Sum of electronic and thermal Enthalpies -919.471590 Eh
Sum of electronic and thermal Free Energies -919.533970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3114 2.1816 0.5447 2.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3619 -140.4936 -128.7741 0.7382 1.6728 -5.0880

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