GENERAL INFO

Title: 000153170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98363
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: -992.987470308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 -3.3182 -1.5188 4.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3326 -128.4163 -123.1351 -6.5376 -1.6697 -1.7010

JOB |

Energies

Energy Value Units
SCF Done: -992.987469569 Eh
Zero-point correction 0.262662 Eh
Thermal correction to Energy 0.281526 Eh
Thermal correction to Enthalpy 0.282470 Eh
Thermal correction to Gibbs Free Energy 0.214542 Eh
Sum of electronic and zero-point Energies -992.724808 Eh
Sum of electronic and thermal Energies -992.705943 Eh
Sum of electronic and thermal Enthalpies -992.704999 Eh
Sum of electronic and thermal Free Energies -992.772928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4275 -3.6305 0.4174 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5112 -128.7192 -122.4625 7.7081 0.8074 -0.4462

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