GENERAL INFO

Title: 000062629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -991.910211558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0114 -4.0440 -3.1143 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5970 -116.6743 -118.0226 2.8573 -5.7981 2.4711

JOB |

Energies

Energy Value Units
SCF Done: -991.910227056 Eh
Zero-point correction 0.254995 Eh
Thermal correction to Energy 0.274411 Eh
Thermal correction to Enthalpy 0.275355 Eh
Thermal correction to Gibbs Free Energy 0.202806 Eh
Sum of electronic and zero-point Energies -991.655232 Eh
Sum of electronic and thermal Energies -991.635816 Eh
Sum of electronic and thermal Enthalpies -991.634872 Eh
Sum of electronic and thermal Free Energies -991.707421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -5.5047 -2.7359 6.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6983 -113.5163 -117.5300 1.5497 -6.2214 -1.0336

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