GENERAL INFO

Title: 000142935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76002
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: -806.722223241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0304 0.0000 2.7910 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2249 -99.5885 -111.4719 -0.0014 0.2009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -806.722240347 Eh
Zero-point correction 0.281023 Eh
Thermal correction to Energy 0.297350 Eh
Thermal correction to Enthalpy 0.298294 Eh
Thermal correction to Gibbs Free Energy 0.236852 Eh
Sum of electronic and zero-point Energies -806.441218 Eh
Sum of electronic and thermal Energies -806.424890 Eh
Sum of electronic and thermal Enthalpies -806.423946 Eh
Sum of electronic and thermal Free Energies -806.485388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1046 0.0001 2.7351 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1683 -99.5888 -111.7840 -0.0014 0.5016 -0.0002

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