GENERAL INFO

Title: 000066065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 9
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: -1218.60370942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 5.6150 0.1311 5.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1051 -164.9965 -129.1331 21.7684 12.4716 6.3591

JOB |

Energies

Energy Value Units
SCF Done: -1218.60368214 Eh
Zero-point correction 0.292065 Eh
Thermal correction to Energy 0.313971 Eh
Thermal correction to Enthalpy 0.314915 Eh
Thermal correction to Gibbs Free Energy 0.241924 Eh
Sum of electronic and zero-point Energies -1218.311618 Eh
Sum of electronic and thermal Energies -1218.289711 Eh
Sum of electronic and thermal Enthalpies -1218.288767 Eh
Sum of electronic and thermal Free Energies -1218.361758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1172 -5.5112 0.0974 5.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4584 -168.0625 -129.3939 19.2102 -12.5262 -5.4538

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