GENERAL INFO

Title: 000176788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1028.81356347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1575 0.9173 2.0733 8.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6044 -129.2119 -125.6335 -0.3774 6.9215 1.4263

JOB |

Energies

Energy Value Units
SCF Done: -1028.81353077 Eh
Zero-point correction 0.239328 Eh
Thermal correction to Energy 0.257375 Eh
Thermal correction to Enthalpy 0.258319 Eh
Thermal correction to Gibbs Free Energy 0.193743 Eh
Sum of electronic and zero-point Energies -1028.574203 Eh
Sum of electronic and thermal Energies -1028.556156 Eh
Sum of electronic and thermal Enthalpies -1028.555212 Eh
Sum of electronic and thermal Free Energies -1028.619787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1103 1.0773 -2.1796 8.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7548 -129.2050 -125.5011 -0.2434 6.7711 -1.5747

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