GENERAL INFO

Title: 000268738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O7
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: -1102.87282031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4106 0.0964 2.2478 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3874 -127.5215 -119.2588 -16.6436 1.9315 -4.1048

JOB |

Energies

Energy Value Units
SCF Done: -1102.87284470 Eh
Zero-point correction 0.222127 Eh
Thermal correction to Energy 0.241004 Eh
Thermal correction to Enthalpy 0.241948 Eh
Thermal correction to Gibbs Free Energy 0.173222 Eh
Sum of electronic and zero-point Energies -1102.650718 Eh
Sum of electronic and thermal Energies -1102.631841 Eh
Sum of electronic and thermal Enthalpies -1102.630897 Eh
Sum of electronic and thermal Free Energies -1102.699623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6541 -0.8094 1.9128 2.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1299 -127.2341 -119.0096 -14.9636 -8.7971 -0.3944

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