GENERAL INFO

Title: 000162464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1220.53616895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0620 -0.6963 -1.1386 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5062 -146.6288 -145.3374 20.0528 -5.1477 -0.8790

JOB |

Energies

Energy Value Units
SCF Done: -1220.53615584 Eh
Zero-point correction 0.303574 Eh
Thermal correction to Energy 0.327327 Eh
Thermal correction to Enthalpy 0.328271 Eh
Thermal correction to Gibbs Free Energy 0.248424 Eh
Sum of electronic and zero-point Energies -1220.232582 Eh
Sum of electronic and thermal Energies -1220.208829 Eh
Sum of electronic and thermal Enthalpies -1220.207884 Eh
Sum of electronic and thermal Free Energies -1220.287732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0871 0.5776 1.0933 5.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0024 -146.4315 -145.7399 -21.3682 2.4269 -0.7923

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