GENERAL INFO

Title: 000007593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -654.333537810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2934 2.3314 0.9025 2.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6282 -96.8694 -84.1815 -3.6647 -0.3691 -1.0948

JOB |

Energies

Energy Value Units
SCF Done: -654.333490522 Eh
Zero-point correction 0.242715 Eh
Thermal correction to Energy 0.256644 Eh
Thermal correction to Enthalpy 0.257588 Eh
Thermal correction to Gibbs Free Energy 0.197459 Eh
Sum of electronic and zero-point Energies -654.090775 Eh
Sum of electronic and thermal Energies -654.076847 Eh
Sum of electronic and thermal Enthalpies -654.075902 Eh
Sum of electronic and thermal Free Energies -654.136031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4826 0.8489 -2.2371 2.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9890 -88.6292 -92.5507 2.0246 -2.6869 6.0387

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