GENERAL INFO

Title: 000107708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -729.297605578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7779 2.7466 0.0011 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7880 -91.7970 -108.3464 -14.5717 -0.0072 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -729.297605024 Eh
Zero-point correction 0.235181 Eh
Thermal correction to Energy 0.248267 Eh
Thermal correction to Enthalpy 0.249211 Eh
Thermal correction to Gibbs Free Energy 0.195397 Eh
Sum of electronic and zero-point Energies -729.062424 Eh
Sum of electronic and thermal Energies -729.049338 Eh
Sum of electronic and thermal Enthalpies -729.048394 Eh
Sum of electronic and thermal Free Energies -729.102208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7486 2.7865 0.0011 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0341 -92.1943 -108.3463 -14.6523 -0.0068 -0.0039

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