GENERAL INFO

Title: 000263439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162458
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: -880.745654580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5136 2.8369 -1.4707 3.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4703 -107.5462 -120.0081 -14.0138 5.4133 -4.2791

JOB |

Energies

Energy Value Units
SCF Done: -880.745641166 Eh
Zero-point correction 0.262668 Eh
Thermal correction to Energy 0.279684 Eh
Thermal correction to Enthalpy 0.280628 Eh
Thermal correction to Gibbs Free Energy 0.216614 Eh
Sum of electronic and zero-point Energies -880.482973 Eh
Sum of electronic and thermal Energies -880.465957 Eh
Sum of electronic and thermal Enthalpies -880.465013 Eh
Sum of electronic and thermal Free Energies -880.529027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2069 -3.2331 0.7703 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6019 -108.3303 -121.3400 13.3795 -2.3195 -0.7806

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