GENERAL INFO

Title: 000284587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O7
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: -1027.90623200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8023 -3.5178 -1.5180 5.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4747 -124.0864 -117.2290 8.7567 -11.1988 -10.0535

JOB |

Energies

Energy Value Units
SCF Done: -1027.90631443 Eh
Zero-point correction 0.231188 Eh
Thermal correction to Energy 0.249748 Eh
Thermal correction to Enthalpy 0.250692 Eh
Thermal correction to Gibbs Free Energy 0.182754 Eh
Sum of electronic and zero-point Energies -1027.675127 Eh
Sum of electronic and thermal Energies -1027.656567 Eh
Sum of electronic and thermal Enthalpies -1027.655623 Eh
Sum of electronic and thermal Free Energies -1027.723560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8755 -4.4555 -1.0096 5.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6614 -129.3990 -115.5951 3.3910 -13.7557 -5.6638

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