GENERAL INFO

Title: 000005646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1220.58446988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0101 -1.0420 2.1549 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9228 -149.7177 -143.5843 -16.9982 -6.4151 1.7227

JOB |

Energies

Energy Value Units
SCF Done: -1220.58445501 Eh
Zero-point correction 0.301491 Eh
Thermal correction to Energy 0.325229 Eh
Thermal correction to Enthalpy 0.326173 Eh
Thermal correction to Gibbs Free Energy 0.248237 Eh
Sum of electronic and zero-point Energies -1220.282964 Eh
Sum of electronic and thermal Energies -1220.259226 Eh
Sum of electronic and thermal Enthalpies -1220.258282 Eh
Sum of electronic and thermal Free Energies -1220.336218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1181 1.1084 -1.9583 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1240 -149.4500 -143.4514 16.3363 5.6760 3.0489

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