GENERAL INFO

Title: 000125095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76973
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: -1145.43261777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5030 -1.6001 0.3001 2.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7642 -138.0426 -141.7491 2.3280 -2.9690 4.8192

JOB |

Energies

Energy Value Units
SCF Done: -1145.43258843 Eh
Zero-point correction 0.301370 Eh
Thermal correction to Energy 0.323272 Eh
Thermal correction to Enthalpy 0.324216 Eh
Thermal correction to Gibbs Free Energy 0.249816 Eh
Sum of electronic and zero-point Energies -1145.131218 Eh
Sum of electronic and thermal Energies -1145.109317 Eh
Sum of electronic and thermal Enthalpies -1145.108373 Eh
Sum of electronic and thermal Free Energies -1145.182772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4732 1.6226 0.4074 2.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6806 -137.3579 -142.3786 1.8980 3.0870 -4.6404

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