GENERAL INFO

Title: 000234109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.264712275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6335 0.0355 -0.6794 0.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3998 -116.8892 -123.3710 9.1732 -12.8061 -10.3082

JOB |

Energies

Energy Value Units
SCF Done: -958.264699229 Eh
Zero-point correction 0.310293 Eh
Thermal correction to Energy 0.330533 Eh
Thermal correction to Enthalpy 0.331477 Eh
Thermal correction to Gibbs Free Energy 0.258311 Eh
Sum of electronic and zero-point Energies -957.954406 Eh
Sum of electronic and thermal Energies -957.934167 Eh
Sum of electronic and thermal Enthalpies -957.933222 Eh
Sum of electronic and thermal Free Energies -958.006388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6673 0.0036 0.6473 0.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6032 -117.8004 -124.2672 -8.8450 -12.0092 9.5442

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