GENERAL INFO

Title: 000016847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12135
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: -1145.43510242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6168 1.5740 -1.1489 5.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9564 -177.3378 -130.4483 -8.8845 -20.9854 -7.8864

JOB |

Energies

Energy Value Units
SCF Done: -1145.43509649 Eh
Zero-point correction 0.304010 Eh
Thermal correction to Energy 0.324861 Eh
Thermal correction to Enthalpy 0.325805 Eh
Thermal correction to Gibbs Free Energy 0.253413 Eh
Sum of electronic and zero-point Energies -1145.131086 Eh
Sum of electronic and thermal Energies -1145.110236 Eh
Sum of electronic and thermal Enthalpies -1145.109292 Eh
Sum of electronic and thermal Free Energies -1145.181683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6427 -1.7909 -0.5854 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7712 -178.7442 -134.8824 -4.7844 17.0828 7.7054

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