GENERAL INFO

Title: 000128853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1103.18274155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9678 -2.6537 -3.2174 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2638 -96.0567 -114.4290 4.9652 6.7805 17.6754

JOB |

Energies

Energy Value Units
SCF Done: -1103.18272689 Eh
Zero-point correction 0.233249 Eh
Thermal correction to Energy 0.252460 Eh
Thermal correction to Enthalpy 0.253404 Eh
Thermal correction to Gibbs Free Energy 0.186528 Eh
Sum of electronic and zero-point Energies -1102.949478 Eh
Sum of electronic and thermal Energies -1102.930267 Eh
Sum of electronic and thermal Enthalpies -1102.929323 Eh
Sum of electronic and thermal Free Energies -1102.996199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5983 3.9744 -1.2531 4.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6252 -85.1266 -125.1243 7.5901 -4.3286 -0.7507

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