GENERAL INFO

Title: 000007659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -806.786946703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1094 1.6615 0.9877 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6610 -108.1892 -113.4102 -8.3464 -1.5508 -0.4409

JOB |

Energies

Energy Value Units
SCF Done: -806.786947511 Eh
Zero-point correction 0.280729 Eh
Thermal correction to Energy 0.297779 Eh
Thermal correction to Enthalpy 0.298723 Eh
Thermal correction to Gibbs Free Energy 0.231493 Eh
Sum of electronic and zero-point Energies -806.506218 Eh
Sum of electronic and thermal Energies -806.489168 Eh
Sum of electronic and thermal Enthalpies -806.488224 Eh
Sum of electronic and thermal Free Energies -806.555454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1368 1.6609 0.9569 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4248 -108.1813 -113.4856 -8.3464 -1.0227 -0.6360

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