GENERAL INFO

Title: 000287586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184757
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: -878.597837973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 -0.6614 -0.2264 0.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9207 -95.2472 -120.3424 -6.0560 0.9271 -1.6266

JOB |

Energies

Energy Value Units
SCF Done: -878.597790691 Eh
Zero-point correction 0.232395 Eh
Thermal correction to Energy 0.248948 Eh
Thermal correction to Enthalpy 0.249892 Eh
Thermal correction to Gibbs Free Energy 0.185254 Eh
Sum of electronic and zero-point Energies -878.365396 Eh
Sum of electronic and thermal Energies -878.348843 Eh
Sum of electronic and thermal Enthalpies -878.347898 Eh
Sum of electronic and thermal Free Energies -878.412537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 0.6713 -0.3228 0.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7021 -96.4929 -120.1768 -5.7856 0.6623 -2.5964

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