GENERAL INFO

Title: 000156465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1219.40055840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5914 3.4445 -1.4082 5.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1693 -151.6980 -147.2426 26.7047 9.0351 4.0105

JOB |

Energies

Energy Value Units
SCF Done: -1219.40055924 Eh
Zero-point correction 0.285024 Eh
Thermal correction to Energy 0.306351 Eh
Thermal correction to Enthalpy 0.307296 Eh
Thermal correction to Gibbs Free Energy 0.234251 Eh
Sum of electronic and zero-point Energies -1219.115535 Eh
Sum of electronic and thermal Energies -1219.094208 Eh
Sum of electronic and thermal Enthalpies -1219.093264 Eh
Sum of electronic and thermal Free Energies -1219.166308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6015 -3.5383 -1.1104 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1532 -152.8852 -146.4816 25.9365 -11.1082 -3.8133

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