GENERAL INFO

Title: 000209136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 5
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: -1109.51048584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8391 -0.0320 0.8384 1.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7861 -105.8054 -147.6745 -6.7067 -4.7708 -0.2308

JOB |

Energies

Energy Value Units
SCF Done: -1109.51049019 Eh
Zero-point correction 0.327806 Eh
Thermal correction to Energy 0.349305 Eh
Thermal correction to Enthalpy 0.350249 Eh
Thermal correction to Gibbs Free Energy 0.272805 Eh
Sum of electronic and zero-point Energies -1109.182684 Eh
Sum of electronic and thermal Energies -1109.161185 Eh
Sum of electronic and thermal Enthalpies -1109.160241 Eh
Sum of electronic and thermal Free Energies -1109.237685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2401 -1.0302 -0.5370 1.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6102 -137.2317 -141.2908 -2.0352 10.1534 -8.3603

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