GENERAL INFO

Title: 000010207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7786
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: -952.556543725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 0.7272 0.7946 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8148 -120.4558 -113.1388 -12.6915 5.9569 0.7302

JOB |

Energies

Energy Value Units
SCF Done: -952.556541839 Eh
Zero-point correction 0.214854 Eh
Thermal correction to Energy 0.230942 Eh
Thermal correction to Enthalpy 0.231886 Eh
Thermal correction to Gibbs Free Energy 0.171263 Eh
Sum of electronic and zero-point Energies -952.341688 Eh
Sum of electronic and thermal Energies -952.325600 Eh
Sum of electronic and thermal Enthalpies -952.324656 Eh
Sum of electronic and thermal Free Energies -952.385278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6460 -0.6770 0.8585 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0122 -120.6985 -113.0459 -12.9454 -4.7578 -0.1439

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