GENERAL INFO

Title: 000108695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 6
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: -1145.45961522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7960 -0.6023 1.3392 2.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9349 -140.3483 -134.3124 -5.2734 0.7602 -11.8243

JOB |

Energies

Energy Value Units
SCF Done: -1145.45956829 Eh
Zero-point correction 0.301584 Eh
Thermal correction to Energy 0.324647 Eh
Thermal correction to Enthalpy 0.325591 Eh
Thermal correction to Gibbs Free Energy 0.242966 Eh
Sum of electronic and zero-point Energies -1145.157984 Eh
Sum of electronic and thermal Energies -1145.134922 Eh
Sum of electronic and thermal Enthalpies -1145.133977 Eh
Sum of electronic and thermal Free Energies -1145.216602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8173 0.8340 -1.1758 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1144 -134.8953 -139.5650 5.6561 0.6674 -11.9578

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