GENERAL INFO

Title: 000226779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O
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: -730.473835910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5533 -2.3467 1.8663 3.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9621 -99.2127 -111.7607 -7.5166 5.1327 3.5836

JOB |

Energies

Energy Value Units
SCF Done: -730.473821634 Eh
Zero-point correction 0.255935 Eh
Thermal correction to Energy 0.270560 Eh
Thermal correction to Enthalpy 0.271504 Eh
Thermal correction to Gibbs Free Energy 0.213981 Eh
Sum of electronic and zero-point Energies -730.217886 Eh
Sum of electronic and thermal Energies -730.203261 Eh
Sum of electronic and thermal Enthalpies -730.202317 Eh
Sum of electronic and thermal Free Energies -730.259840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5507 2.4044 1.7936 3.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7925 -98.5549 -111.9510 -7.4738 -3.6682 -4.5682

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