GENERAL INFO

Title: 000152430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98757
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: -1259.77155502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9246 2.7827 0.1125 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9106 -153.8796 -148.2645 -6.0163 3.1359 -0.1929

JOB |

Energies

Energy Value Units
SCF Done: -1259.77150787 Eh
Zero-point correction 0.331286 Eh
Thermal correction to Energy 0.356547 Eh
Thermal correction to Enthalpy 0.357492 Eh
Thermal correction to Gibbs Free Energy 0.274466 Eh
Sum of electronic and zero-point Energies -1259.440222 Eh
Sum of electronic and thermal Energies -1259.414961 Eh
Sum of electronic and thermal Enthalpies -1259.414016 Eh
Sum of electronic and thermal Free Energies -1259.497042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8973 2.8072 0.2987 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8065 -154.3893 -148.3407 5.4525 4.1734 -0.8006

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