GENERAL INFO

Title: 000293005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190917
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: -878.598688361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8461 -2.4370 3.1867 4.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4340 -108.8597 -109.1932 -5.2568 -1.5468 9.1223

JOB |

Energies

Energy Value Units
SCF Done: -878.598714774 Eh
Zero-point correction 0.230859 Eh
Thermal correction to Energy 0.248084 Eh
Thermal correction to Enthalpy 0.249028 Eh
Thermal correction to Gibbs Free Energy 0.184346 Eh
Sum of electronic and zero-point Energies -878.367856 Eh
Sum of electronic and thermal Energies -878.350631 Eh
Sum of electronic and thermal Enthalpies -878.349687 Eh
Sum of electronic and thermal Free Energies -878.414369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8615 -3.0880 -2.5494 4.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2700 -109.3492 -109.6612 0.3608 -4.5360 -9.0973

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