GENERAL INFO

Title: 000160544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.916173215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2617 5.3951 -2.2375 9.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2872 -124.7615 -122.4428 -12.0601 -5.6191 0.5102

JOB |

Energies

Energy Value Units
SCF Done: -992.916245483 Eh
Zero-point correction 0.262389 Eh
Thermal correction to Energy 0.280296 Eh
Thermal correction to Enthalpy 0.281240 Eh
Thermal correction to Gibbs Free Energy 0.216120 Eh
Sum of electronic and zero-point Energies -992.653857 Eh
Sum of electronic and thermal Energies -992.635949 Eh
Sum of electronic and thermal Enthalpies -992.635005 Eh
Sum of electronic and thermal Free Energies -992.700125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4130 -6.6342 1.3045 9.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3294 -128.5286 -123.0836 11.4846 6.3651 -1.6826

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