GENERAL INFO

Title: 000185795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -954.915142689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3145 0.6842 -2.7675 2.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3108 -115.8805 -114.5810 -0.5978 11.2160 6.3215

JOB |

Energies

Energy Value Units
SCF Done: -954.915117365 Eh
Zero-point correction 0.259761 Eh
Thermal correction to Energy 0.277170 Eh
Thermal correction to Enthalpy 0.278114 Eh
Thermal correction to Gibbs Free Energy 0.214292 Eh
Sum of electronic and zero-point Energies -954.655356 Eh
Sum of electronic and thermal Energies -954.637947 Eh
Sum of electronic and thermal Enthalpies -954.637003 Eh
Sum of electronic and thermal Free Energies -954.700825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 0.5219 2.8085 2.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9049 -115.1216 -115.5658 -0.3687 10.7669 -6.4076

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