GENERAL INFO

Title: 000271452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172043
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: -1108.33059085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2981 3.2740 -0.3252 5.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4712 -133.4853 -142.4410 -13.9757 5.7759 0.3313

JOB |

Energies

Energy Value Units
SCF Done: -1108.33054426 Eh
Zero-point correction 0.303034 Eh
Thermal correction to Energy 0.325109 Eh
Thermal correction to Enthalpy 0.326053 Eh
Thermal correction to Gibbs Free Energy 0.250465 Eh
Sum of electronic and zero-point Energies -1108.027511 Eh
Sum of electronic and thermal Energies -1108.005436 Eh
Sum of electronic and thermal Enthalpies -1108.004491 Eh
Sum of electronic and thermal Free Energies -1108.080079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2447 2.9884 1.5320 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6800 -134.1722 -143.0918 11.1228 9.2101 1.4020

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