GENERAL INFO

Title: 000237518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144474
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: -1108.33909903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 -0.8794 0.0826 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1964 -110.7833 -139.8463 -1.7055 0.1950 4.6349

JOB |

Energies

Energy Value Units
SCF Done: -1108.33902014 Eh
Zero-point correction 0.303502 Eh
Thermal correction to Energy 0.325192 Eh
Thermal correction to Enthalpy 0.326136 Eh
Thermal correction to Gibbs Free Energy 0.251554 Eh
Sum of electronic and zero-point Energies -1108.035518 Eh
Sum of electronic and thermal Energies -1108.013828 Eh
Sum of electronic and thermal Enthalpies -1108.012884 Eh
Sum of electronic and thermal Free Energies -1108.087466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6881 -0.9407 -0.1716 1.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8882 -110.4193 -140.4261 1.6995 0.0176 -2.2812

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