GENERAL INFO

Title: 000164648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 8
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: -1183.88813234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3136 3.0683 0.8201 6.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1660 -145.9335 -136.7022 -4.0032 -17.4546 -7.0519

JOB |

Energies

Energy Value Units
SCF Done: -1183.88808247 Eh
Zero-point correction 0.335684 Eh
Thermal correction to Energy 0.359878 Eh
Thermal correction to Enthalpy 0.360822 Eh
Thermal correction to Gibbs Free Energy 0.280151 Eh
Sum of electronic and zero-point Energies -1183.552398 Eh
Sum of electronic and thermal Energies -1183.528204 Eh
Sum of electronic and thermal Enthalpies -1183.527260 Eh
Sum of electronic and thermal Free Energies -1183.607931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0653 3.3508 -1.2007 6.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7984 -150.5021 -133.0897 -12.2299 -12.4294 0.8288

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