GENERAL INFO

Title: 000071817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1259.85274132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9005 -4.1481 -0.8188 8.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2207 -149.1090 -151.0884 -24.5464 -22.9659 -8.3113

JOB |

Energies

Energy Value Units
SCF Done: -1259.85281147 Eh
Zero-point correction 0.332772 Eh
Thermal correction to Energy 0.356846 Eh
Thermal correction to Enthalpy 0.357790 Eh
Thermal correction to Gibbs Free Energy 0.275660 Eh
Sum of electronic and zero-point Energies -1259.520040 Eh
Sum of electronic and thermal Energies -1259.495965 Eh
Sum of electronic and thermal Enthalpies -1259.495021 Eh
Sum of electronic and thermal Free Energies -1259.577151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7552 -4.4556 -0.1179 8.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4966 -153.1614 -148.0452 -29.3071 -17.9894 -8.0983

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