GENERAL INFO

Title: 000235240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O7
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: -1104.00724974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8883 3.2476 0.9923 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4579 -140.9320 -126.3271 15.6031 12.9616 8.7903

JOB |

Energies

Energy Value Units
SCF Done: -1104.00723812 Eh
Zero-point correction 0.244082 Eh
Thermal correction to Energy 0.263659 Eh
Thermal correction to Enthalpy 0.264604 Eh
Thermal correction to Gibbs Free Energy 0.196004 Eh
Sum of electronic and zero-point Energies -1103.763156 Eh
Sum of electronic and thermal Energies -1103.743579 Eh
Sum of electronic and thermal Enthalpies -1103.742634 Eh
Sum of electronic and thermal Free Energies -1103.811234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 -3.3301 0.6499 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5665 -138.8199 -128.2890 17.0006 -11.2707 -10.1389

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