GENERAL INFO

Title: 000160268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -730.462014411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7057 0.3636 0.1473 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4142 -92.5098 -106.2824 -7.3743 -0.3150 -0.8183

JOB |

Energies

Energy Value Units
SCF Done: -730.461892286 Eh
Zero-point correction 0.255526 Eh
Thermal correction to Energy 0.269211 Eh
Thermal correction to Enthalpy 0.270155 Eh
Thermal correction to Gibbs Free Energy 0.214190 Eh
Sum of electronic and zero-point Energies -730.206367 Eh
Sum of electronic and thermal Energies -730.192681 Eh
Sum of electronic and thermal Enthalpies -730.191737 Eh
Sum of electronic and thermal Free Energies -730.247702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7243 -0.2303 0.1899 1.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4296 -93.5235 -106.1927 -7.2942 1.5351 -1.3498

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