GENERAL INFO

Title: 000182232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1030.05711877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1280 1.6730 -3.3930 3.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2506 -117.5690 -118.2382 2.9095 8.6002 3.7689

JOB |

Energies

Energy Value Units
SCF Done: -1030.05708783 Eh
Zero-point correction 0.262769 Eh
Thermal correction to Energy 0.281647 Eh
Thermal correction to Enthalpy 0.282591 Eh
Thermal correction to Gibbs Free Energy 0.215738 Eh
Sum of electronic and zero-point Energies -1029.794319 Eh
Sum of electronic and thermal Energies -1029.775441 Eh
Sum of electronic and thermal Enthalpies -1029.774496 Eh
Sum of electronic and thermal Free Energies -1029.841350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 0.7463 -3.6571 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6541 -114.1190 -121.7182 7.4655 -4.9943 -1.0343

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