GENERAL INFO

Title: 000097560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -952.557379343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1100 1.0105 0.0703 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6680 -126.5504 -116.7897 -17.1418 0.2701 0.2097

JOB |

Energies

Energy Value Units
SCF Done: -952.557382100 Eh
Zero-point correction 0.213123 Eh
Thermal correction to Energy 0.229612 Eh
Thermal correction to Enthalpy 0.230556 Eh
Thermal correction to Gibbs Free Energy 0.168968 Eh
Sum of electronic and zero-point Energies -952.344260 Eh
Sum of electronic and thermal Energies -952.327770 Eh
Sum of electronic and thermal Enthalpies -952.326826 Eh
Sum of electronic and thermal Free Energies -952.388414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1053 -1.0201 0.0742 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6269 -126.6789 -116.7883 -16.8692 -0.3230 -0.1813

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