GENERAL INFO

Title: 000183928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -991.804610346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 -0.8905 0.8067 1.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5127 -113.5415 -127.0837 3.8108 8.3400 -3.2063

JOB |

Energies

Energy Value Units
SCF Done: -991.804611038 Eh
Zero-point correction 0.243065 Eh
Thermal correction to Energy 0.260690 Eh
Thermal correction to Enthalpy 0.261634 Eh
Thermal correction to Gibbs Free Energy 0.195734 Eh
Sum of electronic and zero-point Energies -991.561546 Eh
Sum of electronic and thermal Energies -991.543921 Eh
Sum of electronic and thermal Enthalpies -991.542977 Eh
Sum of electronic and thermal Free Energies -991.608877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4644 0.8720 -0.8637 1.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5172 -113.5195 -127.2133 -5.4090 -7.4204 -3.4967

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