GENERAL INFO

Title: 000185884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110819
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: -991.728153606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -5.3114 0.8964 5.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0278 -119.0167 -115.6478 22.9750 -6.5002 1.9673

JOB |

Energies

Energy Value Units
SCF Done: -991.728161678 Eh
Zero-point correction 0.244120 Eh
Thermal correction to Energy 0.260869 Eh
Thermal correction to Enthalpy 0.261813 Eh
Thermal correction to Gibbs Free Energy 0.199412 Eh
Sum of electronic and zero-point Energies -991.484041 Eh
Sum of electronic and thermal Energies -991.467293 Eh
Sum of electronic and thermal Enthalpies -991.466349 Eh
Sum of electronic and thermal Free Energies -991.528750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6063 5.3607 0.2381 5.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9808 -117.4879 -115.0799 22.9188 3.4853 -1.1734

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