GENERAL INFO

Title: 000147719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 5
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: -914.456708223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7123 1.9437 -0.2177 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2727 -122.4692 -107.0675 -12.6169 3.2623 1.7666

JOB |

Energies

Energy Value Units
SCF Done: -914.456722529 Eh
Zero-point correction 0.208036 Eh
Thermal correction to Energy 0.224263 Eh
Thermal correction to Enthalpy 0.225207 Eh
Thermal correction to Gibbs Free Energy 0.163956 Eh
Sum of electronic and zero-point Energies -914.248686 Eh
Sum of electronic and thermal Energies -914.232460 Eh
Sum of electronic and thermal Enthalpies -914.231516 Eh
Sum of electronic and thermal Free Energies -914.292767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7279 -1.8985 -0.3249 4.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6540 -122.1153 -107.3054 -12.6855 -3.7526 -2.5261

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