GENERAL INFO

Title: 000182364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 3
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: -805.800564255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1867 -0.5709 0.4475 6.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3998 -93.0852 -103.9303 -20.9276 -3.9956 -0.3251

JOB |

Energies

Energy Value Units
SCF Done: -805.800541321 Eh
Zero-point correction 0.273672 Eh
Thermal correction to Energy 0.289833 Eh
Thermal correction to Enthalpy 0.290777 Eh
Thermal correction to Gibbs Free Energy 0.230329 Eh
Sum of electronic and zero-point Energies -805.526869 Eh
Sum of electronic and thermal Energies -805.510708 Eh
Sum of electronic and thermal Enthalpies -805.509764 Eh
Sum of electronic and thermal Free Energies -805.570212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1901 -0.4421 -0.5375 6.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9009 -93.9566 -104.0201 21.3381 -3.8733 0.8998

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