GENERAL INFO

Title: 000296661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189594
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: -879.770544649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0596 -0.1045 1.7404 2.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8803 -104.4712 -104.5677 0.9754 -4.7399 -1.3485

JOB |

Energies

Energy Value Units
SCF Done: -879.770633301 Eh
Zero-point correction 0.254456 Eh
Thermal correction to Energy 0.271409 Eh
Thermal correction to Enthalpy 0.272353 Eh
Thermal correction to Gibbs Free Energy 0.209023 Eh
Sum of electronic and zero-point Energies -879.516177 Eh
Sum of electronic and thermal Energies -879.499225 Eh
Sum of electronic and thermal Enthalpies -879.498281 Eh
Sum of electronic and thermal Free Energies -879.561610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9662 -0.2653 -1.7775 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2672 -104.7669 -104.9942 -0.3069 -4.7457 0.2810

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