GENERAL INFO

Title: 000158458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -919.423989485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6492 3.2914 -0.9470 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2563 -125.4133 -137.9439 -5.5939 0.2501 0.9960

JOB |

Energies

Energy Value Units
SCF Done: -919.423984377 Eh
Zero-point correction 0.261385 Eh
Thermal correction to Energy 0.278050 Eh
Thermal correction to Enthalpy 0.278994 Eh
Thermal correction to Gibbs Free Energy 0.216034 Eh
Sum of electronic and zero-point Energies -919.162599 Eh
Sum of electronic and thermal Energies -919.145935 Eh
Sum of electronic and thermal Enthalpies -919.144990 Eh
Sum of electronic and thermal Free Energies -919.207950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6099 3.3117 0.9014 3.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1253 -125.5378 -137.9306 5.3623 0.1710 -1.1951

Report data Creative Commons License
This HTML file Creative Commons License