GENERAL INFO

Title: 000155011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1181.34314650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0830 4.0747 -2.4544 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0547 -143.0998 -137.4627 6.1793 -2.0638 -8.4172

JOB |

Energies

Energy Value Units
SCF Done: -1181.34317614 Eh
Zero-point correction 0.276923 Eh
Thermal correction to Energy 0.298802 Eh
Thermal correction to Enthalpy 0.299746 Eh
Thermal correction to Gibbs Free Energy 0.226429 Eh
Sum of electronic and zero-point Energies -1181.066254 Eh
Sum of electronic and thermal Energies -1181.044374 Eh
Sum of electronic and thermal Enthalpies -1181.043430 Eh
Sum of electronic and thermal Free Energies -1181.116747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 4.2085 2.2177 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9308 -142.3870 -138.9160 -6.2571 -1.3326 8.1146

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