GENERAL INFO

Title: 000072277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 7
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: -1105.19530536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5381 0.5809 -0.8747 1.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9811 -107.0113 -126.1338 -3.0116 -2.6848 11.4140

JOB |

Energies

Energy Value Units
SCF Done: -1105.19532018 Eh
Zero-point correction 0.266125 Eh
Thermal correction to Energy 0.286319 Eh
Thermal correction to Enthalpy 0.287263 Eh
Thermal correction to Gibbs Free Energy 0.218019 Eh
Sum of electronic and zero-point Energies -1104.929195 Eh
Sum of electronic and thermal Energies -1104.909002 Eh
Sum of electronic and thermal Enthalpies -1104.908057 Eh
Sum of electronic and thermal Free Energies -1104.977302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5436 0.5308 -0.8968 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9243 -105.9480 -127.1023 -2.8979 -2.5956 10.4610

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