GENERAL INFO

Title: 000010375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.740719594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8718 2.9931 0.1696 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6117 -118.3723 -115.5578 26.2741 2.0870 -0.2271

JOB |

Energies

Energy Value Units
SCF Done: -879.740719133 Eh
Zero-point correction 0.253179 Eh
Thermal correction to Energy 0.270942 Eh
Thermal correction to Enthalpy 0.271886 Eh
Thermal correction to Gibbs Free Energy 0.206106 Eh
Sum of electronic and zero-point Energies -879.487540 Eh
Sum of electronic and thermal Energies -879.469777 Eh
Sum of electronic and thermal Enthalpies -879.468833 Eh
Sum of electronic and thermal Free Energies -879.534613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8404 -3.0171 0.0325 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9982 -118.8146 -115.5446 -25.6419 -0.0699 0.0702

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