GENERAL INFO

Title: 000179272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110209
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: -806.760204775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4220 3.0078 0.6501 6.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6786 -101.7144 -115.4011 -13.6109 -3.7015 2.0754

JOB |

Energies

Energy Value Units
SCF Done: -806.760211244 Eh
Zero-point correction 0.279430 Eh
Thermal correction to Energy 0.296747 Eh
Thermal correction to Enthalpy 0.297691 Eh
Thermal correction to Gibbs Free Energy 0.230479 Eh
Sum of electronic and zero-point Energies -806.480781 Eh
Sum of electronic and thermal Energies -806.463465 Eh
Sum of electronic and thermal Enthalpies -806.462520 Eh
Sum of electronic and thermal Free Energies -806.529732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4102 3.0688 0.4209 6.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1959 -101.0842 -115.9608 -13.5490 -2.8213 -2.1027

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