GENERAL INFO

Title: 000119026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -805.395706527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1349 0.1576 -1.1521 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5664 -95.6134 -123.4349 4.6870 3.2242 -4.7455

JOB |

Energies

Energy Value Units
SCF Done: -805.395693130 Eh
Zero-point correction 0.247032 Eh
Thermal correction to Energy 0.261026 Eh
Thermal correction to Enthalpy 0.261970 Eh
Thermal correction to Gibbs Free Energy 0.206762 Eh
Sum of electronic and zero-point Energies -805.148661 Eh
Sum of electronic and thermal Energies -805.134667 Eh
Sum of electronic and thermal Enthalpies -805.133723 Eh
Sum of electronic and thermal Free Energies -805.188932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1327 0.1814 -1.1507 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7801 -95.4381 -123.3855 4.5259 3.3444 -4.6784

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