GENERAL INFO

Title: 000097070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -844.641881519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5889 -1.5462 2.4142 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0336 -124.1508 -115.7452 -2.8842 12.6867 -0.8729

JOB |

Energies

Energy Value Units
SCF Done: -844.641857735 Eh
Zero-point correction 0.273793 Eh
Thermal correction to Energy 0.289558 Eh
Thermal correction to Enthalpy 0.290502 Eh
Thermal correction to Gibbs Free Energy 0.229734 Eh
Sum of electronic and zero-point Energies -844.368065 Eh
Sum of electronic and thermal Energies -844.352300 Eh
Sum of electronic and thermal Enthalpies -844.351355 Eh
Sum of electronic and thermal Free Energies -844.412123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4667 -2.8502 0.6846 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1179 -116.8145 -123.8621 12.0841 1.9558 2.5035

Report data Creative Commons License
This HTML file Creative Commons License