GENERAL INFO

Title: 000171070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 5
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: -1069.12209079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 0.8602 1.6991 2.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2096 -102.4960 -142.4078 2.1070 -2.9754 6.7377

JOB |

Energies

Energy Value Units
SCF Done: -1069.12204577 Eh
Zero-point correction 0.274830 Eh
Thermal correction to Energy 0.295209 Eh
Thermal correction to Enthalpy 0.296154 Eh
Thermal correction to Gibbs Free Energy 0.224176 Eh
Sum of electronic and zero-point Energies -1068.847216 Eh
Sum of electronic and thermal Energies -1068.826836 Eh
Sum of electronic and thermal Enthalpies -1068.825892 Eh
Sum of electronic and thermal Free Energies -1068.897870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7870 0.7798 -1.6800 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4033 -104.0937 -142.9659 -6.8349 -1.7735 -5.5426

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