GENERAL INFO

Title: 000259294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O4
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: -954.701122007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7518 1.0545 -0.0559 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7255 -105.0961 -123.6526 5.2921 -0.5784 -2.0306

JOB |

Energies

Energy Value Units
SCF Done: -954.701070577 Eh
Zero-point correction 0.246035 Eh
Thermal correction to Energy 0.262249 Eh
Thermal correction to Enthalpy 0.263193 Eh
Thermal correction to Gibbs Free Energy 0.201188 Eh
Sum of electronic and zero-point Energies -954.455036 Eh
Sum of electronic and thermal Energies -954.438821 Eh
Sum of electronic and thermal Enthalpies -954.437877 Eh
Sum of electronic and thermal Free Energies -954.499883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7196 -1.1358 0.0403 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0046 -105.2416 -123.8636 5.3103 0.1891 -0.0635

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