GENERAL INFO

Title: 000230434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140813
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: -879.742222416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 -0.0613 0.0613 0.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0893 -110.8334 -110.6779 1.7230 -1.6888 12.5489

JOB |

Energies

Energy Value Units
SCF Done: -879.742210571 Eh
Zero-point correction 0.252460 Eh
Thermal correction to Energy 0.268412 Eh
Thermal correction to Enthalpy 0.269356 Eh
Thermal correction to Gibbs Free Energy 0.204826 Eh
Sum of electronic and zero-point Energies -879.489751 Eh
Sum of electronic and thermal Energies -879.473798 Eh
Sum of electronic and thermal Enthalpies -879.472854 Eh
Sum of electronic and thermal Free Energies -879.537384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8810 0.0476 0.0556 0.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1941 -109.7146 -111.8616 1.2290 1.3659 -12.5353

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