GENERAL INFO

Title: 000239454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.808757921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5650 -2.5791 -1.3292 3.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0183 -109.0316 -99.5977 -8.5432 -7.0319 0.2992

JOB |

Energies

Energy Value Units
SCF Done: -879.808721437 Eh
Zero-point correction 0.253438 Eh
Thermal correction to Energy 0.271481 Eh
Thermal correction to Enthalpy 0.272426 Eh
Thermal correction to Gibbs Free Energy 0.204293 Eh
Sum of electronic and zero-point Energies -879.555283 Eh
Sum of electronic and thermal Energies -879.537240 Eh
Sum of electronic and thermal Enthalpies -879.536296 Eh
Sum of electronic and thermal Free Energies -879.604428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 2.3188 1.3218 3.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9964 -105.8477 -100.4002 8.8204 6.6940 1.3490

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