GENERAL INFO

Title: 000181723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105986
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: -730.477639956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1669 0.1835 -1.2304 2.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5137 -91.6029 -111.2228 -3.0432 -4.3408 3.6682

JOB |

Energies

Energy Value Units
SCF Done: -730.477680487 Eh
Zero-point correction 0.257580 Eh
Thermal correction to Energy 0.271245 Eh
Thermal correction to Enthalpy 0.272189 Eh
Thermal correction to Gibbs Free Energy 0.217587 Eh
Sum of electronic and zero-point Energies -730.220100 Eh
Sum of electronic and thermal Energies -730.206436 Eh
Sum of electronic and thermal Enthalpies -730.205492 Eh
Sum of electronic and thermal Free Energies -730.260094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1916 0.2206 1.1799 2.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6655 -91.6525 -111.5007 2.8680 -3.5207 -3.2870

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