GENERAL INFO

Title: 000170874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.708749784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5512 0.0854 2.9718 3.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9949 -114.7686 -109.2594 0.5981 -3.5369 2.8515

JOB |

Energies

Energy Value Units
SCF Done: -880.708706246 Eh
Zero-point correction 0.261902 Eh
Thermal correction to Energy 0.279079 Eh
Thermal correction to Enthalpy 0.280023 Eh
Thermal correction to Gibbs Free Energy 0.214518 Eh
Sum of electronic and zero-point Energies -880.446804 Eh
Sum of electronic and thermal Energies -880.429627 Eh
Sum of electronic and thermal Enthalpies -880.428683 Eh
Sum of electronic and thermal Free Energies -880.494188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 1.4202 2.6429 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0743 -111.5091 -112.7319 -1.0468 -3.4207 3.7781

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