GENERAL INFO

Title: 000073059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 6
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: -1030.05919476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0905 5.6977 0.0550 7.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9197 -120.8709 -112.9959 -15.0376 -20.9742 -3.0995

JOB |

Energies

Energy Value Units
SCF Done: -1030.05923201 Eh
Zero-point correction 0.260818 Eh
Thermal correction to Energy 0.280895 Eh
Thermal correction to Enthalpy 0.281839 Eh
Thermal correction to Gibbs Free Energy 0.209993 Eh
Sum of electronic and zero-point Energies -1029.798414 Eh
Sum of electronic and thermal Energies -1029.778337 Eh
Sum of electronic and thermal Enthalpies -1029.777393 Eh
Sum of electronic and thermal Free Energies -1029.849239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9795 5.2949 2.3095 7.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4358 -121.3228 -112.5748 22.1706 -13.3256 -0.8777

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