GENERAL INFO

Title: 000198164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -921.972668037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5536 -0.7983 -1.1813 2.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8562 -109.3465 -143.3919 6.8656 1.3164 1.6100

JOB |

Energies

Energy Value Units
SCF Done: -921.972711674 Eh
Zero-point correction 0.309715 Eh
Thermal correction to Energy 0.326991 Eh
Thermal correction to Enthalpy 0.327935 Eh
Thermal correction to Gibbs Free Energy 0.265187 Eh
Sum of electronic and zero-point Energies -921.662997 Eh
Sum of electronic and thermal Energies -921.645721 Eh
Sum of electronic and thermal Enthalpies -921.644777 Eh
Sum of electronic and thermal Free Energies -921.707524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6314 0.6648 1.1585 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9798 -110.5526 -143.3850 -6.6270 -0.7747 1.7322

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