GENERAL INFO

Title: 000282434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.151009931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2645 -1.0671 1.1890 1.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9597 -124.5244 -118.6406 -2.4325 0.7919 -2.4600

JOB |

Energies

Energy Value Units
SCF Done: -995.150989719 Eh
Zero-point correction 0.294197 Eh
Thermal correction to Energy 0.314029 Eh
Thermal correction to Enthalpy 0.314973 Eh
Thermal correction to Gibbs Free Energy 0.243389 Eh
Sum of electronic and zero-point Energies -994.856793 Eh
Sum of electronic and thermal Energies -994.836961 Eh
Sum of electronic and thermal Enthalpies -994.836016 Eh
Sum of electronic and thermal Free Energies -994.907601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 -1.4086 -0.7567 1.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8107 -122.1668 -120.7370 2.2420 0.1128 4.0299

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