GENERAL INFO

Title: 000151469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 2
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: -805.610249589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5839 0.1793 -1.3592 2.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1750 -114.5009 -113.0729 3.1050 -3.2095 -9.3912

JOB |

Energies

Energy Value Units
SCF Done: -805.610252379 Eh
Zero-point correction 0.257367 Eh
Thermal correction to Energy 0.273092 Eh
Thermal correction to Enthalpy 0.274036 Eh
Thermal correction to Gibbs Free Energy 0.213131 Eh
Sum of electronic and zero-point Energies -805.352886 Eh
Sum of electronic and thermal Energies -805.337160 Eh
Sum of electronic and thermal Enthalpies -805.336216 Eh
Sum of electronic and thermal Free Energies -805.397122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5692 -0.2289 -1.3794 2.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8531 -113.8254 -113.6707 3.1613 3.5469 9.4598

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