GENERAL INFO

Title: 000100751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -1181.03552210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5215 -1.0949 0.0411 1.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3282 -134.0796 -141.2963 -1.6182 4.8650 -4.0670

JOB |

Energies

Energy Value Units
SCF Done: -1181.03548277 Eh
Zero-point correction 0.264760 Eh
Thermal correction to Energy 0.284650 Eh
Thermal correction to Enthalpy 0.285595 Eh
Thermal correction to Gibbs Free Energy 0.215350 Eh
Sum of electronic and zero-point Energies -1180.770723 Eh
Sum of electronic and thermal Energies -1180.750832 Eh
Sum of electronic and thermal Enthalpies -1180.749888 Eh
Sum of electronic and thermal Free Energies -1180.820133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 0.9614 0.5307 1.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4560 -132.3230 -142.8699 4.1791 -3.5765 1.2973

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