GENERAL INFO

Title: 000154419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -920.717823930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 -0.1792 1.2586 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3229 -109.2197 -140.4990 -0.1667 6.6070 -0.7885

JOB |

Energies

Energy Value Units
SCF Done: -920.717819233 Eh
Zero-point correction 0.285715 Eh
Thermal correction to Energy 0.302164 Eh
Thermal correction to Enthalpy 0.303108 Eh
Thermal correction to Gibbs Free Energy 0.242004 Eh
Sum of electronic and zero-point Energies -920.432104 Eh
Sum of electronic and thermal Energies -920.415655 Eh
Sum of electronic and thermal Enthalpies -920.414711 Eh
Sum of electronic and thermal Free Energies -920.475816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6707 -0.1845 1.2629 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2235 -109.2421 -140.5643 -0.2676 6.4836 -0.8302

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