GENERAL INFO

Title: 000158455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1141.12526048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 1.6308 0.0004 1.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1337 -130.0369 -118.0324 -3.8455 -19.5802 6.3482

JOB |

Energies

Energy Value Units
SCF Done: -1141.12528969 Eh
Zero-point correction 0.240392 Eh
Thermal correction to Energy 0.261923 Eh
Thermal correction to Enthalpy 0.262867 Eh
Thermal correction to Gibbs Free Energy 0.184433 Eh
Sum of electronic and zero-point Energies -1140.884897 Eh
Sum of electronic and thermal Energies -1140.863367 Eh
Sum of electronic and thermal Enthalpies -1140.862422 Eh
Sum of electronic and thermal Free Energies -1140.940857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6722 -1.5979 -0.3831 1.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2911 -126.5985 -123.1982 -8.5254 17.9452 -7.6946

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