GENERAL INFO

Title: 000291728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O5
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: -1070.21178185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3827 6.1464 0.2408 6.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3843 -128.9763 -137.3441 -19.8874 -4.5485 -5.2193

JOB |

Energies

Energy Value Units
SCF Done: -1070.21177977 Eh
Zero-point correction 0.296647 Eh
Thermal correction to Energy 0.318186 Eh
Thermal correction to Enthalpy 0.319130 Eh
Thermal correction to Gibbs Free Energy 0.242359 Eh
Sum of electronic and zero-point Energies -1069.915133 Eh
Sum of electronic and thermal Energies -1069.893594 Eh
Sum of electronic and thermal Enthalpies -1069.892649 Eh
Sum of electronic and thermal Free Energies -1069.969421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 6.0122 1.3286 6.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0856 -128.9959 -137.8315 -17.4987 -10.2682 -2.3209

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