GENERAL INFO

Title: 000257611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.539282611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 -0.4677 -1.9028 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1026 -113.5282 -108.6229 3.3869 -12.8215 3.0874

JOB |

Energies

Energy Value Units
SCF Done: -878.539239397 Eh
Zero-point correction 0.231384 Eh
Thermal correction to Energy 0.248159 Eh
Thermal correction to Enthalpy 0.249103 Eh
Thermal correction to Gibbs Free Energy 0.185011 Eh
Sum of electronic and zero-point Energies -878.307856 Eh
Sum of electronic and thermal Energies -878.291080 Eh
Sum of electronic and thermal Enthalpies -878.290136 Eh
Sum of electronic and thermal Free Energies -878.354229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2122 1.9553 0.0512 1.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8584 -107.9421 -114.4430 -11.2290 6.8170 1.3352

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