GENERAL INFO

Title: 000268190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.775555037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3111 -0.8646 -0.1906 4.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2382 -104.7035 -118.3818 11.2994 -1.6347 -0.7256

JOB |

Energies

Energy Value Units
SCF Done: -880.775503291 Eh
Zero-point correction 0.262938 Eh
Thermal correction to Energy 0.279219 Eh
Thermal correction to Enthalpy 0.280164 Eh
Thermal correction to Gibbs Free Energy 0.219263 Eh
Sum of electronic and zero-point Energies -880.512566 Eh
Sum of electronic and thermal Energies -880.496284 Eh
Sum of electronic and thermal Enthalpies -880.495340 Eh
Sum of electronic and thermal Free Energies -880.556240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2772 -1.0364 0.0211 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3385 -105.7504 -118.5092 -11.8199 -0.3662 -0.2308

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