GENERAL INFO

Title: 000122718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91823
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: -1220.57169899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -3.7806 4.0640 5.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8601 -131.9583 -148.9103 9.5398 -1.5296 -3.8944

JOB |

Energies

Energy Value Units
SCF Done: -1220.57171991 Eh
Zero-point correction 0.300589 Eh
Thermal correction to Energy 0.324691 Eh
Thermal correction to Enthalpy 0.325636 Eh
Thermal correction to Gibbs Free Energy 0.247141 Eh
Sum of electronic and zero-point Energies -1220.271131 Eh
Sum of electronic and thermal Energies -1220.247028 Eh
Sum of electronic and thermal Enthalpies -1220.246084 Eh
Sum of electronic and thermal Free Energies -1220.324579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1350 4.0710 3.8288 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6914 -132.0346 -149.1362 9.9243 1.7132 2.1533

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