GENERAL INFO

Title: 000185311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111169
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: -1030.00811069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3475 -1.7134 -0.7435 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1399 -107.3403 -123.3437 19.2501 2.3783 -1.0602

JOB |

Energies

Energy Value Units
SCF Done: -1030.00812244 Eh
Zero-point correction 0.261155 Eh
Thermal correction to Energy 0.281439 Eh
Thermal correction to Enthalpy 0.282384 Eh
Thermal correction to Gibbs Free Energy 0.211220 Eh
Sum of electronic and zero-point Energies -1029.746967 Eh
Sum of electronic and thermal Energies -1029.726683 Eh
Sum of electronic and thermal Enthalpies -1029.725739 Eh
Sum of electronic and thermal Free Energies -1029.796903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3699 1.6478 0.8697 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1936 -107.1610 -123.5598 -18.8565 -3.5128 -0.3881

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