GENERAL INFO

Title: 000283899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10O5
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: -1028.68320133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0793 3.5547 -1.5014 4.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6886 -136.6213 -127.5899 24.8139 -11.2509 0.3394

JOB |

Energies

Energy Value Units
SCF Done: -1028.68321833 Eh
Zero-point correction 0.225352 Eh
Thermal correction to Energy 0.243718 Eh
Thermal correction to Enthalpy 0.244662 Eh
Thermal correction to Gibbs Free Energy 0.176645 Eh
Sum of electronic and zero-point Energies -1028.457866 Eh
Sum of electronic and thermal Energies -1028.439500 Eh
Sum of electronic and thermal Enthalpies -1028.438556 Eh
Sum of electronic and thermal Free Energies -1028.506573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9972 3.5820 -1.5469 4.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0540 -137.7491 -127.8606 23.3631 -11.1567 0.9821

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