GENERAL INFO

Title: 000219623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.940583266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9904 0.4115 -1.1973 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3981 -109.7210 -117.5490 3.3750 2.9395 0.7249

JOB |

Energies

Energy Value Units
SCF Done: -881.940599135 Eh
Zero-point correction 0.284087 Eh
Thermal correction to Energy 0.302669 Eh
Thermal correction to Enthalpy 0.303613 Eh
Thermal correction to Gibbs Free Energy 0.233437 Eh
Sum of electronic and zero-point Energies -881.656513 Eh
Sum of electronic and thermal Energies -881.637930 Eh
Sum of electronic and thermal Enthalpies -881.636986 Eh
Sum of electronic and thermal Free Energies -881.707162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8950 -0.5396 1.2210 1.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4978 -110.2950 -117.0401 -2.3196 -4.5497 1.3387

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