GENERAL INFO

Title: 000149701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82958
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: -921.975703481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6396 0.1489 -0.6005 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9559 -113.4764 -142.0115 7.8329 -4.7728 6.7382

JOB |

Energies

Energy Value Units
SCF Done: -921.975588367 Eh
Zero-point correction 0.310382 Eh
Thermal correction to Energy 0.327514 Eh
Thermal correction to Enthalpy 0.328458 Eh
Thermal correction to Gibbs Free Energy 0.265504 Eh
Sum of electronic and zero-point Energies -921.665206 Eh
Sum of electronic and thermal Energies -921.648074 Eh
Sum of electronic and thermal Enthalpies -921.647130 Eh
Sum of electronic and thermal Free Energies -921.710085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6483 -0.0071 -0.5940 1.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9006 -112.2183 -141.9880 6.4532 5.3232 -6.1601

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