GENERAL INFO

Title: 000159637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1144.20488186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -1.1354 -2.5153 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4567 -119.8935 -142.1295 -1.4469 5.9514 -2.9327

JOB |

Energies

Energy Value Units
SCF Done: -1144.20486195 Eh
Zero-point correction 0.282039 Eh
Thermal correction to Energy 0.301698 Eh
Thermal correction to Enthalpy 0.302642 Eh
Thermal correction to Gibbs Free Energy 0.231791 Eh
Sum of electronic and zero-point Energies -1143.922823 Eh
Sum of electronic and thermal Energies -1143.903164 Eh
Sum of electronic and thermal Enthalpies -1143.902220 Eh
Sum of electronic and thermal Free Energies -1143.973071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2631 1.3568 -2.3918 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7696 -120.6624 -140.8991 -1.2247 -6.5119 4.6327

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