GENERAL INFO

Title: 000291216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O5
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: -1108.35441700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0991 2.8897 -1.8754 4.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7908 -136.4882 -126.0081 0.4487 4.9234 13.5964

JOB |

Energies

Energy Value Units
SCF Done: -1108.35449716 Eh
Zero-point correction 0.302043 Eh
Thermal correction to Energy 0.324097 Eh
Thermal correction to Enthalpy 0.325041 Eh
Thermal correction to Gibbs Free Energy 0.249318 Eh
Sum of electronic and zero-point Energies -1108.052454 Eh
Sum of electronic and thermal Energies -1108.030400 Eh
Sum of electronic and thermal Enthalpies -1108.029456 Eh
Sum of electronic and thermal Free Energies -1108.105179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6959 1.5177 -2.3454 4.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7817 -120.7149 -143.9905 6.4785 -0.3174 6.4105

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