GENERAL INFO

Title: 000127055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1258.62516661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8420 -1.1111 -0.1648 4.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7304 -122.5101 -162.0270 3.8071 15.0656 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1258.62512631 Eh
Zero-point correction 0.308736 Eh
Thermal correction to Energy 0.333878 Eh
Thermal correction to Enthalpy 0.334822 Eh
Thermal correction to Gibbs Free Energy 0.252729 Eh
Sum of electronic and zero-point Energies -1258.316391 Eh
Sum of electronic and thermal Energies -1258.291248 Eh
Sum of electronic and thermal Enthalpies -1258.290304 Eh
Sum of electronic and thermal Free Energies -1258.372398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8790 0.9582 -0.2351 4.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0584 -122.2697 -162.4165 3.9594 -13.5667 0.2843

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