GENERAL INFO

Title: 000270576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5
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: -991.732893680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4650 -3.6432 1.7004 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4785 -123.2789 -119.1357 -1.0993 -2.3882 1.8653

JOB |

Energies

Energy Value Units
SCF Done: -991.732892824 Eh
Zero-point correction 0.242296 Eh
Thermal correction to Energy 0.259260 Eh
Thermal correction to Enthalpy 0.260204 Eh
Thermal correction to Gibbs Free Energy 0.196154 Eh
Sum of electronic and zero-point Energies -991.490596 Eh
Sum of electronic and thermal Energies -991.473633 Eh
Sum of electronic and thermal Enthalpies -991.472689 Eh
Sum of electronic and thermal Free Energies -991.536739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 -4.0031 -0.0429 4.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7872 -124.2525 -118.1430 0.7064 -3.4982 -0.5113

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