GENERAL INFO

Title: 000177032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105254
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: -992.955608476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6134 -1.9818 1.8110 3.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0668 -140.1276 -117.5009 -3.1852 6.7645 7.6375

JOB |

Energies

Energy Value Units
SCF Done: -992.955597282 Eh
Zero-point correction 0.264668 Eh
Thermal correction to Energy 0.283233 Eh
Thermal correction to Enthalpy 0.284177 Eh
Thermal correction to Gibbs Free Energy 0.216774 Eh
Sum of electronic and zero-point Energies -992.690929 Eh
Sum of electronic and thermal Energies -992.672365 Eh
Sum of electronic and thermal Enthalpies -992.671420 Eh
Sum of electronic and thermal Free Energies -992.738823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6144 -2.1073 1.6628 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4866 -140.8352 -116.5531 -3.4811 6.2712 5.8391

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