GENERAL INFO

Title: 000160237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1181.30690271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2230 0.1246 -0.1886 5.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8299 -145.5770 -140.3750 -21.6344 1.1261 5.2587

JOB |

Energies

Energy Value Units
SCF Done: -1181.30694094 Eh
Zero-point correction 0.276439 Eh
Thermal correction to Energy 0.298361 Eh
Thermal correction to Enthalpy 0.299305 Eh
Thermal correction to Gibbs Free Energy 0.224463 Eh
Sum of electronic and zero-point Energies -1181.030502 Eh
Sum of electronic and thermal Energies -1181.008580 Eh
Sum of electronic and thermal Enthalpies -1181.007636 Eh
Sum of electronic and thermal Free Energies -1181.082478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2203 0.2496 0.1380 5.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4193 -146.0289 -141.0120 20.4222 3.2714 -5.4134

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